Entry: 2fd7d20a-3a13-4ed9-b0c4-4ddcbf29fa66
Entry type: Gaussian
Authors: A.A. Alves Jr
Contact: aalvesju@gmail.com
Description: Some linear carboxylic acids calculated using Gaussian. Data kindly made available by J. Almeida/Ilum
Keywords: linear, carboxylic, acid, molecule, gaussian
Dataset: Linear Carboxylic Acids - Example Dataset
Upload date: 2026-03-14T14:36:52 UTC
Files: gaussian-esp.log, midb.xyz, midb.pdb
Published: True
User: aalvesju
Referenced in collections:
Elements (elements): C, H, O
Number of elements (number_of_elements): 3
Formula (formula): C8H68O2

  • SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • Reduced SMILES : CCCCCCCC(=O)O
  • Kekulized SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • InChI : InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

  • Charge : 0
  • Orbitals
    • Homos ( array[1])
      1. 39
    • Energies ( eV, array[1, 182])
      1. [-560.9510019101785, -559.362129137109, -309.87617798928704, -306.02277375235656, -305.4981382485925, -305.4268444197615, -305.3109239194485, -305.295957657671, -305.2679299310695, -305.117995199444, -39.7430442070765, -36.942720571581, -29.881366151106, -29.0255680912835, -27.60322899472, -25.739793346496, -23.723429714291, -22.072514983307503, -21.479034675367, -21.278758881399, -18.9725939984115, -18.504830289402, -18.172851391792, -17.551071243399498, -16.695273183577, -16.110772632703, -15.930089035971001, -15.649811769955999, -15.39620166129, -14.45468773856, -14.299038616073998, -14.167879740133001, -13.358341034895501, -13.1520787362165, -12.99615749988, -12.737649341905001, -12.597238595047001, -12.525944766216, -12.3172334428825, -11.918042424199, 5.0713858317685006, 6.0349409763890005, 6.2586185615000005, 6.4373973612785, 7.056456371166, 7.0610823066245, 7.4099322629655004, 7.995793383092, 8.094298596973001, 8.6529483320495, 9.079894963484, 9.154454158521, 9.402894104027501, 9.451602483267, 9.521263628995, 9.8393647202295, 10.011612787596, 10.359918516236, 10.587133581403501, 10.870404099774, 11.4704151401265, 12.497644925764002, 12.694111125825001, 13.021736201827, 14.8848997362005, 15.544231595962, 18.5763962320835, 19.7486627000375, 19.949210607856, 20.135336481598, 20.425954073932, 20.746504189821, 21.02351608963, 21.424611905267003, 22.1530606830555, 22.626810896776, 23.440431309771, 23.504650178489, 24.686168517360002, 25.68210521019, 25.790406522689, 26.3430697530545, 26.520760097431, 26.721035891398998, 27.373564904898, 28.2500436173585, 28.92026003114, 29.595646608081, 29.949122499880502, 30.130622438164, 30.232393018251, 30.796212916487, 30.802199421198004, 30.925739109325, 31.461803394809998, 31.9393632024375, 32.4585564291915, 32.4988292790655, 32.748901907675, 32.8253658996655, 32.8449580969015, 33.0289070598395, 33.2754422083925, 33.3611580713, 33.466466131443504, 33.5578963852115, 33.740756892747505, 34.1652544995275, 34.316277686555004, 35.589770506895, 36.679314364297, 38.1767568835985, 39.588755653843, 40.6997965054345, 42.431801163867, 44.157547203738, 44.678373113595, 45.409815143738996, 46.2677901143655, 46.9605919777385, 47.930949968621505, 48.264289435483995, 49.05668496814, 50.692089209645, 51.7748302207845, 52.3702153256785, 54.024939650568996, 54.3865789578835, 55.53843688705, 56.0426638520265, 56.049194584438496, 57.344184398968, 57.600243532288495, 59.11074751641401, 60.046819162134, 60.6054688972105, 60.7921389986535, 60.81118696818851, 61.2999034436865, 61.771476746603, 62.315704447603004, 62.602240332179505, 62.916259715656494, 63.52443417152401, 64.0313822750055, 64.2871692944755, 64.96990294538, 66.186796084816, 66.6697981694535, 69.33678601820401, 70.385512798031, 70.807833494007, 71.2440319963585, 72.770318583813, 73.63754542535649, 73.66965485971551, 75.020700127448, 75.51458676610551, 75.54751254201601, 76.3363705946155, 76.8653599199875, 79.499149878977, 80.43603786624851, 81.46000228567999, 81.495377086245, 82.1748453709435, 83.98276979366551, 85.35286303093301, 86.6592816271835, 88.8179608032, 91.75107599773949, 94.7394303039305, 115.67995166915799, 122.36606108979352, 123.71248042206751, 125.1612145621295, 127.2494162508665, 129.344965013567, 130.83451623120402, 132.27671963885402, 134.592408506609, 136.9894594156635]
    • Molecular orbital symmetry ( array[1, 0])
      1. []
    • Basis number : 182
    • Mo number : 0
  • Multiplicity : 1
  • Energy
    • Alpha
      • Homo ( eV): -11.918042424199
      • Gap ( eV): 16.9894282559675
    • Beta
      • Homo ( eV): -11.918042424199
      • Gap ( eV): 16.9894282559675
    • Total ( eV): -12572.143552421221
  • Partial charges
    • Mulliken
      1. -0.71638
      2. -0.566062
      3. -0.302591
      4. -0.307207
      5. -0.299642
      6. -0.304818
      7. -0.300814
      8. -0.421039
      9. -0.477616
      10. 0.769582
      11. 0.155267
      12. 0.155267
      13. 0.152494
      14. 0.152494
      15. 0.150703
      16. 0.150703
      17. 0.17777
      18. 0.177767
      19. 0.153813
      20. 0.153813
      21. 0.204196
      22. 0.204196
      23. 0.155682
      24. 0.161588
      25. 0.155681
      26. 0.465154
    • Mulliken sum
      1. -0.251226
      2. -0.566062
      3. 0.007943
      4. -0.002219
      5. 0.001763
      6. 0.050719
      7. 0.006811
      8. -0.012648
      9. -0.004665
      10. 0.769582
      11. 0.0
      12. 0.0
      13. 0.0
      14. 0.0
      15. 0.0
      16. 0.0
      17. 0.0
      18. 0.0
      19. 0.0
      20. 0.0
      21. 0.0
      22. 0.0
      23. 0.0
      24. 0.0
      25. 0.0
      26. 0.0
  • Total dipole moment ( a.u., list(5, [3, 3, 6, 10, 15], 1))
    1. [0.0, 0.0, 0.0]
    2. [-0.4081, -1.5481, 0.0]
    3. [-61.3746, -4.7819, 0.0, -69.7635, 0.0, -62.3651]
    4. [100.8634, -6.4329, -0.0006, -8.7535, 0.0001, 14.2641, -3.0073, 0.0002, 0.087, -0.0003]
    5. [-3941.5229, -27.3807, -0.0107, -872.839, 0.0015, -742.2238, -0.0007, -13.2319, -271.6036, -0.0004, -57.0641, 2.498, 0.0007, 0.0001, -107.405]
  • Number of atoms : 26

  • Coords
    • 3d ( angstroms, array[1, 26, 3])
      1. 4.61781
      2. -0.744667
      3. -2.4e-05
      4. 3.706291
      5. 1.306054
      6. -2.6e-05
      7. -1.526155
      8. 0.405807
      9. 1.2e-05
      10. -0.290798
      11. -0.500368
      12. -1e-06
      13. -2.850994
      14. -0.363539
      15. -5e-06
      16. 1.028832
      17. 0.277046
      18. 2.8e-05
      19. -4.087144
      20. 0.541999
      21. 2.1e-05
      22. 2.251722
      23. -0.638194
      24. 4e-05
      25. -5.406254
      26. -0.233901
      27. -3.5e-05
      28. 3.564101
      29. 0.110075
      30. -7e-06
      31. -1.489919
      32. 1.066919
      33. 0.875584
      34. -1.489914
      35. 1.066951
      36. -0.875536
      37. -0.326558
      38. -1.161794
      39. 0.875853
      40. -0.326545
      41. -1.16175
      42. -0.87589
      43. -2.88759
      44. -1.025
      45. -0.87585
      46. -2.887586
      47. -1.025042
      48. 0.875807
      49. 1.073344
      50. 0.937624
      51. -0.872002
      52. 1.073312
      53. 0.937601
      54. 0.872078
      55. -4.051903
      56. 1.2025
      57. 0.87528
      58. -4.051882
      59. 1.202578
      60. -0.875178
      61. 2.25059
      62. -1.304929
      63. -0.870042
      64. 2.25062
      65. -1.304857
      66. 0.870177
      67. -5.49078
      68. -0.87637
      69. -0.88228
      70. -6.268097
      71. 0.439312
      72. 0.000126
      73. -5.490681
      74. -0.876663
      75. 0.882007
      76. 5.420924
      77. -0.201726
      78. -5.1e-05
    • Rotconsts
      • Rotational constants ( GHz, array[1, 3])
        1. [6.2654676, 0.3028254, 0.2924779]
  • Mass ( daltons, array[26])
    1. 15.9949146
    2. 15.9949146
    3. 12.0
    4. 12.0
    5. 12.0
    6. 12.0
    7. 12.0
    8. 12.0
    9. 12.0
    10. 12.0
    11. 1.007825
    12. 1.007825
    13. 1.007825
    14. 1.007825
    15. 1.007825
    16. 1.007825
    17. 1.007825
    18. 1.007825
    19. 1.007825
    20. 1.007825
    21. 1.007825
    22. 1.007825
    23. 1.007825
    24. 1.007825
    25. 1.007825
    26. 1.007825
  • Elements
    • Number ( array[26])
      1. 8
      2. 8
      3. 6
      4. 6
      5. 6
      6. 6
      7. 6
      8. 6
      9. 6
      10. 6
      11. 1
      12. 1
      13. 1
      14. 1
      15. 1
      16. 1
      17. 1
      18. 1
      19. 1
      20. 1
      21. 1
      22. 1
      23. 1
      24. 1
      25. 1
      26. 1
    • Atom count : 26
    • Heavy atom count : 10
  • Core electrons ( array[26])
    1. 0
    2. 0
    3. 0
    4. 0
    5. 0
    6. 0
    7. 0
    8. 0
    9. 0
    10. 0
    11. 0
    12. 0
    13. 0
    14. 0
    15. 0
    16. 0
    17. 0
    18. 0
    19. 0
    20. 0
    21. 0
    22. 0
    23. 0
    24. 0
    25. 0
    26. 0

  • Scf
    • Targets ( array[1, 3])
      1. [1e-08, 1e-06, 1e-06]
    • Values ( array[1, 13, 3])
      1. [[0.00495, 0.119, nan], [0.00184, 0.0469, -0.458], [0.00039, 0.0211, -0.0836], [0.000125, 0.00561, -0.00595], [5.1e-05, 0.00206, -0.000566], [1.55e-05, 0.00053, -5.42e-05], [9.07e-06, 0.000368, -5.5e-06], [3.61e-06, 0.000144, -1.36e-06], [1.07e-06, 4.24e-05, -1.9e-07], [2.32e-07, 1.03e-05, -1.65e-08], [5.04e-08, 2.2e-06, -1.01e-09], [1.58e-08, 5.52e-07, -5.5e-11], [4.11e-09, 1.08e-07, -1.1e-11]]
    • Scf energies ( eV, array[1])
      1. -12572.143552421221

  • Package : Gaussian
  • Methods
    1. HF
  • Success : True
  • Legacy package version : 09revisionD.01
  • Package version : 2009+D.01
  • Platform : ES64L
  • Num cpu : 64
  • Memory available : 60000000000
  • Memory used : 515396075520
  • Symmetry detected : c1
  • Symmetry used : c1
  • Basis set : 6-31G(d)
  • Cpu time
    1. 0:06:03.600000
  • Wall time
    1. 0:00:05.681250