GENERAL INFO
| Title: | SP_obn_an |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93115 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C8H9O |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Ethanol |
| Eps= 24.852000 | |
| Eps(inf)= 1.852593 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -385.710760110 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -385.7107601 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.7362 | 13.8137 | -0.9334 | 14.6328 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -62.0240 | -101.0422 | -61.8652 | -15.5110 | 1.9872 | 2.4613 |
Report data
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