Entry: 279983ce-992a-4032-9d9e-712345a3c2dc
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): C7H60O2

  • SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • Reduced SMILES : CCCCCCC(=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])[H]
  • InChI : InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

  • Charge : 0
  • Orbitals
    • Homos ( array[1])
      1. 35
    • Energies ( eV, array[1, 163])
      1. [-560.9526345932815, -559.3640339340625, -309.8780827862405, -306.025222777011, -305.501675728649, -305.4306540136685, -305.3370468490965, -305.3098354640465, -305.1362268274275, -39.744676890179505, -36.9446253685345, -29.844358667437998, -28.7469235083715, -26.9618566490915, -24.7348768965995, -22.6488521186665, -21.527470940756, -21.3269230329375, -18.974226681514498, -18.513537932618, -18.1616947239215, -17.4166470012525, -16.4092815267015, -16.134174423846, -15.906143017126999, -15.1836807440495, -14.890614127061001, -14.6519702801725, -13.8454248272905, -13.4590231595805, -13.000511321488, -12.907448384617, -12.70227454134, -12.578734853213, -12.449208660375001, -12.010561133369, 5.069481034815, 6.043648619605, 6.258074333799, 6.5476034707310005, 7.152512560392499, 7.3054405443735, 7.553336262179, 8.3879094416625, 8.610226457521, 9.015131867065, 9.1498282230625, 9.283436123658001, 9.5035762287125, 9.6706541329195, 9.9547409928415, 10.402640390764502, 10.546588617679, 11.111496971316999, 12.209204244234002, 12.323764175294501, 12.931122289610501, 14.663671175744001, 15.3654527961835, 18.8876944770555, 19.692335132984, 20.10921355195, 20.2324811262265, 20.493438308856, 20.725007195631502, 21.5081508573705, 22.186530686667, 22.359867209435503, 23.257570802235, 24.144117727163998, 25.053522215535, 25.685914804097, 25.941701823566998, 26.1700053441365, 26.649197834867, 27.764320394215996, 28.4622924207485, 28.824748069614504, 29.780956140271503, 29.905856397651004, 30.2342978152045, 30.306135871736505, 30.613896636652, 30.890636422610502, 31.8109254650015, 31.846028151716002, 32.453114152181506, 32.5853614835245, 32.767405649509, 32.9211499750415, 32.945368107736, 33.0675472266105, 33.2901363563195, 33.4343566970845, 33.6019788289925, 34.14484596074, 34.2082484879065, 35.1894910328095, 36.222163095457, 38.175396314346, 38.9332333879885, 40.957488321858, 42.9011975559795, 44.133056957193006, 45.3028744004925, 45.413624737645996, 46.7222202447005, 47.3605993379735, 48.4751776696215, 49.163353597536, 50.4055533250685, 52.066808382371, 52.7985225263655, 54.519642630777994, 54.7218232216995, 55.4581633011525, 56.521312115056, 57.132479823279, 57.634257763601, 58.046782360959, 59.8789249163755, 60.5396173453895, 60.956223650505, 61.269698806281, 61.8762405790455, 62.0629106804885, 62.114340198233, 63.1437468946745, 63.7674318400205, 63.828113228682, 63.93587031348, 65.7484206716605, 65.8240683220995, 69.629580521342, 70.050812761916, 70.17027074228551, 72.09656468997501, 72.832904769428, 73.26937538563, 74.6220533364655, 75.315127313689, 75.33390316937351, 76.291471809283, 76.781276740183, 79.4156109268735, 80.585972597874, 81.2311545374095, 81.4934722892915, 83.8875299459905, 84.553936765865, 85.897090731933, 88.7757831563725, 91.7401914437195, 94.73698127927601, 115.67314882289551, 122.35327173882001, 123.80608758663949, 125.5187721616865, 127.92915664941552, 130.0527331387175, 131.61765989294298, 133.96219282885102, 136.7690471967585]
    • Molecular orbital symmetry ( array[1, 0])
      1. []
    • Basis number : 163
    • Mo number : 0
  • Multiplicity : 1
  • Energy
    • Alpha
      • Homo ( eV): -12.010561133369
      • Gap ( eV): 17.080042168184
    • Beta
      • Homo ( eV): -12.010561133369
      • Gap ( eV): 17.080042168184
    • Total ( eV): -11509.958629586888
  • Partial charges
    • Mulliken
      1. -0.716349
      2. -0.566026
      3. -0.307516
      4. -0.299926
      5. -0.30469
      6. -0.301086
      7. -0.421052
      8. -0.477904
      9. 0.769517
      10. 0.152418
      11. 0.152419
      12. 0.154747
      13. 0.154747
      14. 0.177858
      15. 0.177845
      16. 0.152975
      17. 0.152976
      18. 0.20421
      19. 0.204211
      20. 0.161558
      21. 0.156948
      22. 0.156951
      23. 0.465171
    • Mulliken sum
      1. -0.251179
      2. -0.566026
      3. -0.002679
      4. 0.009568
      5. 0.051013
      6. 0.004864
      7. -0.012632
      8. -0.002447
      9. 0.769517
      10. 0.0
      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
  • Total dipole moment ( a.u., list(5, [3, 3, 6, 10, 15], 1))
    1. [0.0, 0.0, 0.0]
    2. [0.3581, -1.6213, 0.0]
    3. [-53.7557, 2.9877, -0.0003, -63.0061, 0.0003, -55.7547]
    4. [-86.0468, -3.6417, 0.0023, 7.3121, -0.002, -11.8951, -3.5463, 0.0006, 0.7269, -0.0007]
    5. [-2734.8579, -36.1585, -0.0093, -623.6511, 0.0017, -525.3944, 0.0005, 11.3631, -252.1675, -0.0011, -51.8545, -0.0166, -0.0031, 0.0003, -93.5902]
  • Number of atoms : 23

  • Coords
    • 3d ( angstroms, array[1, 23, 3])
      1. -4.017533
      2. -0.675339
      3. 0.000108
      4. -3.051055
      5. 1.350062
      6. -6.9e-05
      7. 0.896015
      8. -0.56285
      9. -6.9e-05
      10. 2.154985
      11. 0.309993
      12. 5e-05
      13. -0.40241
      14. 0.249563
      15. 5.2e-05
      16. 3.459713
      17. -0.493492
      18. 2e-06
      19. -1.64939
      20. -0.632624
      21. -8.7e-05
      22. 4.711431
      23. 0.386951
      24. 1.4e-05
      25. -2.941171
      26. 0.15069
      27. -1e-05
      28. 0.914232
      29. -1.225045
      30. 0.875759
      31. 0.914226
      32. -1.224803
      33. -0.87608
      34. 2.137278
      35. 0.972182
      36. -0.875433
      37. 2.137239
      38. 0.971993
      39. 0.875675
      40. -0.429164
      41. 0.911197
      42. -0.871877
      43. -0.429158
      44. 0.910918
      45. 0.872195
      46. 3.477939
      47. -1.154616
      48. -0.875415
      49. 3.477961
      50. -1.154698
      51. 0.875355
      52. -1.666131
      53. -1.299192
      54. 0.869944
      55. -1.666103
      56. -1.298925
      57. -0.870328
      58. 5.625173
      59. -0.213893
      60. 0.000389
      61. 4.74274
      62. 1.034568
      63. 0.881885
      64. 4.743122
      65. 1.034054
      66. -0.882219
      67. -4.805688
      68. -0.110902
      69. 0.000121
    • Rotconsts
      • Rotational constants ( GHz, array[1, 3])
        1. [6.6451278, 0.4322796, 0.4120068]
  • Mass ( daltons, array[23])
    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. 1.007825
    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
  • Elements
    • Number ( array[23])
      1. 8
      2. 8
      3. 6
      4. 6
      5. 6
      6. 6
      7. 6
      8. 6
      9. 6
      10. 1
      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
    • Atom count : 23
    • Heavy atom count : 9
  • Core electrons ( array[23])
    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

  • Scf
    • Targets ( array[1, 3])
      1. [1e-08, 1e-06, 1e-06]
    • Values ( array[1, 13, 3])
      1. [[0.00518, 0.119, nan], [0.00197, 0.0472, -0.406], [0.000432, 0.0212, -0.0753], [0.000136, 0.00543, -0.00599], [5.56e-05, 0.00203, -0.000535], [1.75e-05, 0.000542, -5.15e-05], [1e-05, 0.000365, -5.51e-06], [3.97e-06, 0.000141, -1.33e-06], [1.18e-06, 4.19e-05, -1.85e-07], [2.54e-07, 1.03e-05, -1.6e-08], [5.31e-08, 2.16e-06, -9.78e-10], [1.56e-08, 4.56e-07, -5.41e-11], [4.36e-09, 9.31e-08, -9.21e-12]]
    • Scf energies ( eV, array[1])
      1. -11509.958629586888

  • 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. 0:05:49.300000
  • Wall time
    1. 0:00:05.457812