GENERAL INFO
| Title: | SP_obn_an_m1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93114 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C9H13O2 |
| 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: | -501.507108731 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -501.5071087 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9603 | 12.3018 | 6.3450 | 13.8750 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.5775 | -107.8759 | -82.4809 | -1.1486 | 4.5524 | -14.1115 |
Report data
This HTML file
