Entry: 92c5d0a2-a863-4b1d-8f88-69186c333ef1
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): C6H52O2

  • SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • Reduced SMILES : CCCCCC(=O)O
  • Kekulized SMILES : [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • InChI : InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

  • Charge : 0
  • Orbitals
    • Homos ( array[1])
      1. 31
    • Energies ( eV, array[1, 144])
      1. [-560.9553557317865, -559.367027186418, -309.881076038596, -306.02957659861903, -305.506573777958, -305.43555206297754, -305.3762312435685, -305.1792208158065, -39.747125914834, -36.94761862089, -29.781772481823, -28.3300450894055, -26.055445413076, -23.509548227798, -21.743801451903497, -21.353318076436, -18.9791247308235, -18.5176196403755, -18.1404698435825, -17.2310653552115, -16.159208898092, -16.0332201853105, -15.476203133337002, -15.3594662914725, -14.573873605079, -13.895493775782501, -13.219835084990999, -12.999967093787, -12.8652707377895, -12.697376492031, -12.654926731353, -12.066888700422501, 5.06675989631, 6.0515399212695, 6.2697752293705005, 6.726110156659001, 7.291290624147501, 7.401224619749501, 8.311173335821499, 8.737575739555, 8.7541746844355, 9.0823439881385, 9.3332329582995, 9.584394042310999, 9.8769164315985, 10.501961946197, 10.557745285549501, 11.535450350396001, 12.3368256401185, 12.737649341905001, 14.312916422449499, 15.231028554036499, 18.959260419737, 19.894243610055, 20.081457939198998, 20.4501722066265, 20.7418782543625, 21.028686252789498, 21.874688213994002, 22.5541564986925, 23.424648706442003, 24.202350091171, 25.425773963019, 25.832312055666, 25.8870069396165, 27.306897011525496, 27.454382718496504, 27.635066315228503, 29.222306405195003, 29.792657035843, 30.056063243127003, 30.308584896391, 30.3654566911455, 31.063972945379003, 31.7804487137455, 32.039228985571, 32.4465834197695, 32.5679461970925, 32.668084094076505, 32.955708434055005, 33.1415621939465, 33.318164082921, 33.412315475194006, 33.952733582287, 34.261854916455, 34.7541088720095, 35.4915374068645, 38.1675050126815, 38.2801601467885, 41.230146400059, 43.564883237349, 44.1072061413955, 45.416890103852005, 45.858258769363, 47.1358332974605, 48.5693290618945, 49.021310167575, 50.1465009393925, 52.682329912202, 53.266830463076, 54.710122326128, 54.944140237557995, 56.095726052874, 56.983361433205005, 57.160779663731006, 58.69033161739149, 59.517829836762004, 60.666694513573, 60.9281959239035, 61.048470245824504, 61.541812656781005, 62.524959998637506, 62.7763931964995, 63.213680154253, 63.57994539702601, 65.4142648632465, 65.4224282787615, 69.0839922510895, 69.326445691885, 70.90497813863551, 71.882138975781, 72.9953567381765, 74.1782356463, 74.8397444168655, 74.8740307620285, 76.255008553316, 76.8065833282795, 79.398467754292, 80.0681399403725, 81.4918396061885, 83.458950631453, 83.7520172484415, 85.05299356768201, 88.68190387794999, 91.695292658387, 94.728817863761, 115.6671623181845, 122.352183283418, 123.8817352370785, 126.02925774522451, 128.73053193913802, 130.8451286713735, 133.1842193302715, 136.45693261023501]
    • Molecular orbital symmetry ( array[1, 0])
      1. []
    • Basis number : 144
    • Mo number : 0
  • Multiplicity : 1
  • Energy
    • Alpha
      • Homo ( eV): -12.066888700422501
      • Gap ( eV): 17.1336485967325
    • Beta
      • Homo ( eV): -12.066888700422501
      • Gap ( eV): 17.1336485967325
    • Total ( eV): -10447.77351760622
  • Partial charges
    • Mulliken
      1. -0.716282
      2. -0.565985
      3. -0.304892
      4. -0.304955
      5. -0.301346
      6. -0.420799
      7. -0.47839
      8. 0.769305
      9. 0.151909
      10. 0.151903
      11. 0.177886
      12. 0.177692
      13. 0.157075
      14. 0.157061
      15. 0.20429
      16. 0.204282
      17. 0.163522
      18. 0.156264
      19. 0.156262
      20. 0.4652
    • Mulliken sum
      1. -0.251082
      2. -0.565985
      3. -0.00108
      4. 0.050622
      5. 0.01279
      6. -0.012228
      7. -0.002342
      8. 0.769305
      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
      18. 0.0
      19. 0.0
      20. 0.0
  • Total dipole moment ( a.u., list(5, [3, 3, 6, 10, 15], 1))
    1. [0.0, 0.0, 0.0]
    2. [0.4257, -1.547, -0.0004]
    3. [-46.7926, 3.0321, 0.0035, -56.0641, -0.0059, -49.1504]
    4. [-71.5751, -0.6379, -0.0275, 6.9423, 0.0224, -9.5853, -2.719, -0.0056, -0.0255, 0.0055]
    5. [-1826.5149, 13.165, 0.1024, -428.951, -0.0469, -357.4822, 0.0029, 8.6751, -221.1065, 0.0328, -45.3418, -1.5917, 0.0117, -0.0127, -79.7974]
  • Number of atoms : 20

  • Coords
    • 3d ( angstroms, array[1, 20, 3])
      1. -3.370109
      2. -0.79463
      3. -0.001551
      4. -2.514541
      5. 1.280137
      6. 0.001295
      7. 1.529944
      8. -0.417245
      9. 0.000734
      10. 0.189762
      11. 0.32379
      12. -0.001072
      13. 2.740955
      14. 0.52132
      15. -0.001363
      16. -1.007941
      17. -0.624063
      18. 0.001262
      19. 4.080065
      20. -0.21904
      21. 0.000422
      22. -2.340032
      23. 0.088456
      24. 0.000303
      25. 1.584787
      26. -1.079682
      27. -0.873581
      28. 1.584662
      29. -1.07553
      30. 0.8782
      31. 0.127473
      32. 0.985083
      33. 0.869349
      34. 0.127517
      35. 0.980799
      36. -0.874762
      37. 2.687043
      38. 1.182452
      39. 0.872216
      40. 2.687171
      41. 1.178459
      42. -0.877958
      43. -0.988675
      44. -1.288457
      45. 0.872977
      46. -0.989166
      47. -1.292635
      48. -0.867194
      49. 4.922831
      50. 0.477714
      51. -0.001199
      52. 4.182357
      53. -0.856786
      54. 0.884183
      55. 4.182406
      56. -0.860967
      57. -0.8803
      58. -4.187725
      59. -0.273801
      60. -0.001612
    • Rotconsts
      • Rotational constants ( GHz, array[1, 3])
        1. [7.4111612, 0.6448672, 0.6041946]
  • Mass ( daltons, array[20])
    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. 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
    18. 1.007825
    19. 1.007825
    20. 1.007825
  • Elements
    • Number ( array[20])
      1. 8
      2. 8
      3. 6
      4. 6
      5. 6
      6. 6
      7. 6
      8. 6
      9. 1
      10. 1
      11. 1
      12. 1
      13. 1
      14. 1
      15. 1
      16. 1
      17. 1
      18. 1
      19. 1
      20. 1
    • Atom count : 20
    • Heavy atom count : 8
  • Core electrons ( array[20])
    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

  • Scf
    • Targets ( array[1, 3])
      1. [1e-08, 1e-06, 1e-06]
    • Values ( array[1, 13, 3])
      1. [[0.00544, 0.12, nan], [0.0021, 0.047, -0.353], [0.000471, 0.0208, -0.0672], [0.000148, 0.00513, -0.00569], [6.13e-05, 0.00199, -0.000491], [2.03e-05, 0.000552, -4.87e-05], [1.13e-05, 0.000361, -5.63e-06], [4.36e-06, 0.000138, -1.31e-06], [1.29e-06, 3.99e-05, -1.76e-07], [2.87e-07, 1.02e-05, -1.53e-08], [6.54e-08, 2.36e-06, -9.87e-10], [2.11e-08, 5.68e-07, -7.72e-11], [5.51e-09, 1.08e-07, -6.82e-12]]
    • Scf energies ( eV, array[1])
      1. -10447.77351760622

  • 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. 0:04:58.700000
  • Wall time
    1. 0:00:04.667188