Entry: 99c11fe6-18fc-4520-b257-fdda466bda11
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): C5H44O2

  • SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • Reduced SMILES : CCCCC(=O)O
  • Kekulized SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • InChI : InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

  • Charge : 0
  • Orbitals
    • Homos ( array[1])
      1. 27
    • Energies ( eV, array[1, 125])
      1. [-560.9627028057499, -559.3689319833715, -309.8857019740545, -306.0342025340775, -305.5144650796225, -305.49568922393803, -305.222486918036, -39.7544729887975, -36.952516670199, -29.664219298407005, -27.671801685046002, -24.77324494952, -22.253198580039502, -21.345698888622, -18.9829343247305, -18.507007200205997, -18.099380652157, -16.9714687418345, -16.056349862603, -15.8639653702995, -15.515931755510001, -14.619316618112501, -13.788008804835002, -13.158065240927499, -13.0056814846475, -12.9996949799365, -12.782820241088, -12.113420168858001, 5.063494530104, 6.074125370861, 6.261339700005, 7.017271976694, 7.513063412305001, 7.912254430988499, 8.618934100737, 8.844788596652, 9.1171745610025, 9.2853409206115, 9.8333782155185, 10.3678098179005, 11.328643824016002, 11.614363367041, 12.4941074457075, 14.036992978042502, 15.0236777999555, 19.313824766938502, 20.137513392402003, 20.300781702702, 20.3070403212635, 20.598746368999503, 21.7715570646545, 22.867903768319, 23.1049149321045, 25.178694586765, 25.5751644669435, 25.700608952024, 26.319940075762002, 27.013830394537, 28.6554932546035, 29.61142921141, 29.734424671836, 30.1967461038355, 30.2653187941615, 31.33118874657, 31.516770392611, 32.1429043626115, 32.1962386773095, 32.5216868425075, 32.864278180287, 33.1388410554415, 33.375307991526, 33.840622675881, 34.139947911431, 34.341856388502, 34.6006366603275, 37.7163402485525, 38.1446474492395, 41.522396675496, 44.0783620732425, 44.212514201539, 45.421243925460004, 47.0030417384165, 47.659652459673005, 48.8561370603215, 51.1848873929005, 52.350895242293, 53.7160904302515, 55.061965534824495, 55.387685813873006, 57.055743717438006, 57.429083920324, 58.563254449207996, 59.396194945588505, 59.65824058362001, 60.688463621612996, 61.450382403013, 61.924948958285, 62.4389720218795, 63.0702761550395, 64.85316610351549, 65.21698232163399, 67.9196170848, 69.692166706957, 70.54905322218151, 72.145000955364, 73.1401213066425, 74.500962672993, 74.59212081291051, 76.1094276432985, 76.76331722605, 79.225403345374, 81.488302126132, 81.83769631017401, 82.73839315532899, 84.35692633810301, 88.5635343529825, 91.655019808513, 94.7122189188805, 115.63097117606802, 122.303202790328, 124.0983378620765, 126.6458677304575, 129.71041391478852, 132.2280112596145, 135.99842077214248]
    • Molecular orbital symmetry ( array[1, 0])
      1. []
    • Basis number : 125
    • Mo number : 0
  • Multiplicity : 1
  • Energy
    • Alpha
      • Homo ( eV): -12.113420168858001
      • Gap ( eV): 17.176914698962
    • Beta
      • Homo ( eV): -12.113420168858001
      • Gap ( eV): 17.176914698962
    • Total ( eV): -9385.588064558053
  • Partial charges
    • Mulliken
      1. -0.715709
      2. -0.565855
      3. -0.302079
      4. -0.306563
      5. -0.420744
      6. -0.478206
      7. 0.768626
      8. 0.17756
      9. 0.177088
      10. 0.154221
      11. 0.154237
      12. 0.204111
      13. 0.204104
      14. 0.163432
      15. 0.160213
      16. 0.160244
      17. 0.46532
    • Mulliken sum
      1. -0.250388
      2. -0.565855
      3. 0.052569
      4. 0.001895
      5. -0.012529
      6. 0.005683
      7. 0.768626
      8. 0.0
      9. 0.0
      10. 0.0
      11. 0.0
      12. 0.0
      13. 0.0
      14. 0.0
      15. 0.0
      16. 0.0
      17. 0.0
  • Total dipole moment ( a.u., list(5, [3, 3, 6, 10, 15], 1))
    1. [0.0, 0.0, 0.0]
    2. [0.3214, -1.6312, -0.0002]
    3. [-39.2641, 1.0926, 0.01, -49.2603, -0.0151, -42.5435]
    4. [-56.052, 1.9189, -0.0386, 5.2189, 0.0419, -7.2896, -3.4751, -0.0075, 0.6378, 0.0013]
    5. [-1124.4413, -22.2752, 0.308, -276.7993, -0.0754, -226.925, 0.0404, 6.6477, -201.1517, 0.0748, -40.0754, 0.4408, -0.0071, -0.0326, -65.9905]
  • Number of atoms : 17

  • Coords
    • 3d ( angstroms, array[1, 17, 3])
      1. -2.800888
      2. -0.701466
      3. -0.004097
      4. -1.841667
      5. 1.327422
      6. 0.002821
      7. 0.81047
      8. 0.237667
      9. -0.002449
      10. 2.112607
      11. -0.568721
      12. 0.002732
      13. -0.432755
      14. -0.649707
      15. 0.003329
      16. 3.360949
      17. 0.316123
      18. -0.002458
      19. -1.728004
      20. 0.128344
      21. 0.000556
      22. 0.781675
      23. 0.904641
      24. 0.865424
      25. 0.781751
      26. 0.893641
      27. -0.878712
      28. 2.133353
      29. -1.224443
      30. 0.882276
      31. 2.133852
      32. -1.235373
      33. -0.868517
      34. -0.445844
      35. -1.310868
      36. 0.877652
      37. -0.447241
      38. -1.321892
      39. -0.862334
      40. 4.27626
      41. -0.281956
      42. 0.002531
      43. 3.390026
      44. 0.957193
      45. -0.888889
      46. 3.388467
      47. 0.969525
      48. 0.874963
      49. -3.591466
      50. -0.140343
      51. -0.004438
    • Rotconsts
      • Rotational constants ( GHz, array[1, 3])
        1. [7.9789538, 1.0422164, 0.9430424]
  • Mass ( daltons, array[17])
    1. 15.9949146
    2. 15.9949146
    3. 12.0
    4. 12.0
    5. 12.0
    6. 12.0
    7. 12.0
    8. 1.007825
    9. 1.007825
    10. 1.007825
    11. 1.007825
    12. 1.007825
    13. 1.007825
    14. 1.007825
    15. 1.007825
    16. 1.007825
    17. 1.007825
  • Elements
    • Number ( array[17])
      1. 8
      2. 8
      3. 6
      4. 6
      5. 6
      6. 6
      7. 6
      8. 1
      9. 1
      10. 1
      11. 1
      12. 1
      13. 1
      14. 1
      15. 1
      16. 1
      17. 1
    • Atom count : 17
    • Heavy atom count : 7
  • Core electrons ( array[17])
    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

  • Scf
    • Targets ( array[1, 3])
      1. [1e-08, 1e-06, 1e-06]
    • Values ( array[1, 13, 3])
      1. [[0.00575, 0.119, nan], [0.00226, 0.0471, -0.301], [0.000524, 0.0206, -0.0592], [0.000164, 0.00491, -0.00545], [6.87e-05, 0.00194, -0.000453], [2.4e-05, 0.000573, -4.58e-05], [1.31e-05, 0.000359, -5.76e-06], [4.64e-06, 0.000128, -1.28e-06], [1.5e-06, 4.02e-05, -1.56e-07], [3.2e-07, 1e-05, -1.56e-08], [6.64e-08, 2.05e-06, -9.44e-10], [2.28e-08, 5.22e-07, -5.82e-11], [5.4e-09, 9.36e-08, -3.87e-12]]
    • Scf energies ( eV, array[1])
      1. -9385.588064558053

  • 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. 0:04:02.800000
  • Wall time
    1. 0:00:03.793750