GENERAL INFO
| Title: | SP_SM15iso |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/87895 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C10H8N2O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -570.718888087 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -570.7188881 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.6570 | -12.4614 | 1.3015 | 13.0520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -67.9311 | -106.4762 | -77.4576 | 13.1163 | -1.0194 | 2.8546 |
Report data
This HTML file
