Entry: f4e393ec-8c1b-464b-8a56-435c4d7a6226
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): C2H20O2

  • SMILES : [H]OC(=O)C([H])([H])[H]
  • Reduced SMILES : CC(=O)O
  • Kekulized SMILES : [H]OC(=O)C([H])([H])[H]
  • InChI : InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

  • Charge : 0
  • Orbitals
    • Homos ( array[1])
      1. 15
    • Energies ( eV, array[1, 68])
      1. [-561.0228399667105, -559.41709613491, -310.0097858898825, -306.0282160293665, -39.812433238954, -37.0142865142625, -27.898744636363002, -22.340002898349002, -19.0683780737875, -18.4479584946475, -17.5962421425825, -15.811175283302498, -15.552395011477001, -15.214429609156, -13.035614008202499, -12.270701974447, 4.9832209442065, 6.0841935833295, 6.979720265325001, 8.317976182084001, 8.8466933936055, 10.682645542929, 12.907176270766499, 13.9183513392245, 19.90784930258, 20.7380686604555, 21.9326484641505, 22.226531422690503, 22.535924870709, 25.506863890468, 27.125941300943, 28.9232532834955, 30.0209605564125, 30.375524903614, 31.427789163497497, 32.655294743103, 32.989450551517, 33.7456549420565, 36.045289092632004, 36.105154139742, 36.755506242437, 43.43590127221201, 44.5153769171455, 45.381243189436496, 47.6626457120285, 50.190583383173504, 54.525084907788006, 55.106864320157, 56.94798663264, 56.963769235968996, 58.038074717743, 60.272945771899494, 62.236791430958, 64.31682970418, 68.511192595787, 69.18385803422301, 71.97139231874499, 75.4198911461315, 76.105890163242, 81.21401136482801, 82.953363097224, 86.62254625736601, 90.7654796312285, 93.46076732043099, 114.5444205710215, 120.79242669235201, 124.365825777118, 131.907189029875]
    • Molecular orbital symmetry ( array[1, 0])
      1. []
    • Basis number : 68
    • Mo number : 0
  • Multiplicity : 1
  • Energy
    • Alpha
      • Homo ( eV): -12.270701974447
      • Gap ( eV): 17.2539229186535
    • Beta
      • Homo ( eV): -12.270701974447
      • Gap ( eV): 17.2539229186535
    • Total ( eV): -6198.998603117381
  • Partial charges
    • Mulliken
      1. -0.702615
      2. -0.557948
      3. -0.570114
      4. 0.739783
      5. 0.206683
      6. 0.206643
      7. 0.211479
      8. 0.466089
    • Mulliken sum
      1. -0.236526
      2. -0.557948
      3. 0.054691
      4. 0.739783
      5. 0.0
      6. 0.0
      7. 0.0
      8. 0.0
  • Total dipole moment ( a.u., list(5, [3, 3, 6, 10, 15], 1))
    1. [0.0, 0.0, 0.0]
    2. [0.7967, -1.611, 0.0015]
    3. [-18.6329, 2.274, -0.0001, -28.8907, -0.001, -22.8847]
    4. [-13.0483, -4.8389, 0.0043, 1.5736, -0.0006, -1.1801, -1.8059, -0.0108, -0.5628, 0.0137]
    5. [-142.108, 11.7368, -0.0046, -43.037, -0.0095, -30.4196, -0.0231, 4.0007, -123.4688, 0.007, -23.3054, -1.1051, 0.024, -0.0043, -25.2818]
  • Number of atoms : 8

  • Coords
    • 3d ( angstroms, array[1, 8, 3])
      1. -0.783089
      2. -1.039142
      3. -3.9e-05
      4. -0.636831
      5. 1.201354
      6. 8e-06
      7. 1.393448
      8. -0.116208
      9. -7.5e-05
      10. -0.092089
      11. 0.128394
      12. -9.3e-05
      13. 1.678664
      14. -0.693665
      15. 0.882317
      16. 1.677673
      17. -0.703967
      18. -0.875876
      19. 1.919604
      20. 0.835481
      21. -0.005554
      22. -1.724738
      23. -0.808663
      24. 0.000374
    • Rotconsts
      • Rotational constants ( GHz, array[1, 3])
        1. [11.3431548, 9.4509402, 5.3247081]
  • Mass ( daltons, array[8])
    1. 15.9949146
    2. 15.9949146
    3. 12.0
    4. 12.0
    5. 1.007825
    6. 1.007825
    7. 1.007825
    8. 1.007825
  • Elements
    • Number ( array[8])
      1. 8
      2. 8
      3. 6
      4. 6
      5. 1
      6. 1
      7. 1
      8. 1
    • Atom count : 8
    • Heavy atom count : 4
  • Core electrons ( array[8])
    1. 0
    2. 0
    3. 0
    4. 0
    5. 0
    6. 0
    7. 0
    8. 0

  • Scf
    • Targets ( array[1, 3])
      1. [1e-08, 1e-06, 1e-06]
    • Values ( array[1, 13, 3])
      1. [[0.00696, 0.109, nan], [0.00279, 0.0452, -0.147], [0.000705, 0.0185, -0.0288], [0.000235, 0.00358, -0.00308], [0.000116, 0.00179, -0.000289], [4.34e-05, 0.000477, -3.64e-05], [2.47e-05, 0.000344, -5.52e-06], [5.89e-06, 9.23e-05, -1.14e-06], [1.31e-06, 2e-05, -6.87e-08], [3.12e-07, 5.43e-06, -4.46e-09], [7.39e-08, 9.83e-07, -3.18e-10], [1.99e-08, 2.13e-07, -1.81e-11], [4.92e-09, 5.28e-08, 2.56e-12]]
    • Scf energies ( eV, array[1])
      1. -6198.998603117381

  • 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. 0:02:45
  • Wall time
    1. 0:00:02.578125