GENERAL INFO
| Title: | SP_A1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88078 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C12H17AuP |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -944.690824025 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -944.690824 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1827 | 0.2463 | -4.6899 | 4.8430 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.8293 | -95.9474 | -69.6207 | 2.2817 | 4.4931 | -1.7553 |
Report data
This HTML file
