Entry: a124d4db-1066-47ea-a0b3-0a56f36827a6
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): C4H36O2

  • SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])[H]
  • Reduced SMILES : CCCC(=O)O
  • Kekulized SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])[H]
  • InChI : InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

  • Charge : 0
  • Orbitals
    • Homos ( array[1])
      1. 23
    • Energies ( eV, array[1, 106])
      1. [-560.9681450827601, -559.3814492204945, -309.894681731121, -306.0450870880975, -305.583309883799, -305.35364579397697, -39.7610037212095, -36.9625848826675, -29.439181144043502, -26.602394252581, -23.1892702257595, -21.3557671010905, -18.989192943292, -18.603335503283002, -18.021011863212998, -16.6030265882575, -16.148052230221502, -15.566272817852498, -14.7700676912895, -13.806512546669001, -13.3784774598325, -13.065274417907, -12.9964296137305, -12.1463459447685, 5.0572359115425, 6.082833014077, 6.328279707228, 7.5519756929265, 7.835790438998, 8.1533473025315, 8.80016192517, 9.157991638577501, 9.682355028491001, 10.5816913043935, 11.218165600713, 12.3194103536865, 13.637801959358999, 14.579860109790001, 20.019415981285, 20.0207765505375, 20.3435035772305, 20.4218723661745, 21.281752133754498, 22.804773355003, 23.405056509206002, 25.5539395866045, 25.62768244009, 25.82904668946, 27.786361616106504, 28.726787083434502, 29.113460864995, 29.9904838051565, 30.4928059731795, 30.684102010081002, 31.2628881700945, 31.7265701713465, 32.4917543189525, 32.9587016864105, 33.143194877049496, 33.3494571757285, 33.428642306224, 34.038721559045, 34.85778424905, 37.2341545054665, 38.016209711803505, 41.6696102686165, 44.0587698760065, 45.351582779732, 45.419067014656, 47.488220733858, 48.9121925135245, 50.866786301666004, 53.380846166435504, 54.056776971077504, 55.713133979070996, 56.0883789789105, 57.121051041558, 57.993175932410495, 58.420122563845005, 60.9009845388535, 61.1137775699445, 61.664808117207, 62.158150528163496, 63.918999254749004, 64.281454903615, 65.973458826024, 69.077189404827, 71.8519343383755, 72.2889491822785, 73.1156310600975, 74.50395592534849, 76.054188531647, 76.27895457216, 79.8265028411285, 81.255916897805, 81.47388009205551, 84.03283874215751, 88.2821686315655, 91.52413304642249, 94.5663658950125, 115.5692013320045, 122.2860596177465, 124.113304123854, 127.71690784602549, 130.987444215185, 135.34398696169]
    • Molecular orbital symmetry ( array[1, 0])
      1. []
    • Basis number : 106
    • Mo number : 0
  • Multiplicity : 1
  • Energy
    • Alpha
      • Homo ( eV): -12.1463459447685
      • Gap ( eV): 17.203581856311
    • Beta
      • Homo ( eV): -12.1463459447685
      • Gap ( eV): 17.203581856311
    • Total ( eV): -8323.401346915187
  • Partial charges
    • Mulliken
      1. -0.715523
      2. -0.565473
      3. -0.303623
      4. -0.416388
      5. -0.485089
      6. 0.767082
      7. 0.179628
      8. 0.179632
      9. 0.203608
      10. 0.20361
      11. 0.157991
      12. 0.157989
      13. 0.171206
      14. 0.46535
    • Mulliken sum
      1. -0.250172
      2. -0.565473
      3. 0.055637
      4. -0.00917
      5. 0.002096
      6. 0.767082
      7. 0.0
      8. 0.0
      9. 0.0
      10. 0.0
      11. 0.0
      12. 0.0
      13. 0.0
      14. 0.0
  • Total dipole moment ( a.u., list(5, [3, 3, 6, 10, 15], 1))
    1. [0.0, 0.0, 0.0]
    2. [-0.4565, -1.5563, -0.0001]
    3. [-32.4138, -1.601, 0.0004, -42.4527, 0.0002, -35.9525]
    4. [42.3886, 0.2226, 0.0018, -5.1409, 0.0001, 5.1304, -2.314, 0.0002, -0.1575, -0.0003]
    5. [-650.9122, -14.4911, 0.0084, -168.2718, 0.0, -134.8718, 0.0001, -4.7919, -171.3098, -0.0009, -33.7615, 1.0411, 0.0014, 0.0005, -52.2459]
  • Number of atoms : 14

  • Coords
    • 3d ( angstroms, array[1, 14, 3])
      1. 2.133437
      2. -0.863005
      3. 9.9e-05
      4. 1.398188
      5. 1.257501
      6. -2e-06
      7. -1.357172
      8. 0.458006
      9. -1e-05
      10. -0.215149
      11. -0.556696
      12. -0.000179
      13. -2.732554
      14. -0.211176
      15. 9.6e-05
      16. 1.155971
      17. 0.077764
      18. -1.6e-05
      19. -1.257358
      20. 1.111759
      21. -0.871524
      22. -1.257177
      23. 1.111689
      24. 0.871533
      25. -0.273206
      26. -1.221342
      27. 0.869768
      28. -0.273147
      29. -1.220937
      30. -0.870444
      31. -2.872722
      32. -0.843724
      33. 0.882451
      34. -2.872859
      35. -0.843734
      36. -0.88223
      37. -3.532891
      38. 0.533195
      39. 0.000153
      40. 2.979777
      41. -0.390262
      42. 0.000168
    • Rotconsts
      • Rotational constants ( GHz, array[1, 3])
        1. [9.0225756, 1.8210774, 1.5584808]
  • Mass ( daltons, array[14])
    1. 15.9949146
    2. 15.9949146
    3. 12.0
    4. 12.0
    5. 12.0
    6. 12.0
    7. 1.007825
    8. 1.007825
    9. 1.007825
    10. 1.007825
    11. 1.007825
    12. 1.007825
    13. 1.007825
    14. 1.007825
  • Elements
    • Number ( array[14])
      1. 8
      2. 8
      3. 6
      4. 6
      5. 6
      6. 6
      7. 1
      8. 1
      9. 1
      10. 1
      11. 1
      12. 1
      13. 1
      14. 1
    • Atom count : 14
    • Heavy atom count : 6
  • Core electrons ( array[14])
    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

  • Scf
    • Targets ( array[1, 3])
      1. [1e-08, 1e-06, 1e-06]
    • Values ( array[1, 13, 3])
      1. [[0.00607, 0.119, nan], [0.00237, 0.0461, -0.249], [0.000557, 0.0196, -0.0504], [0.000179, 0.0045, -0.00461], [7.69e-05, 0.0019, -0.000385], [2.94e-05, 0.000585, -4.3e-05], [1.45e-05, 0.000343, -5.78e-06], [5.57e-06, 0.000129, -1.17e-06], [1.69e-06, 3.89e-05, -1.61e-07], [3.82e-07, 1.03e-05, -1.47e-08], [7.56e-08, 2.05e-06, -9.13e-10], [2.14e-08, 3.69e-07, -5.08e-11], [6.77e-09, 9.77e-08, 1.14e-13]]
    • Scf energies ( eV, array[1])
      1. -8323.401346915187

  • 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. 0:03:31.700000
  • Wall time
    1. 0:00:03.307812