GENERAL INFO
| Title: | SP_B2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67307 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C22H27AuP |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm - 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: | -1331.90879730 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1331.9087973 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0190 | 1.3339 | 0.3246 | 1.3729 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.6390 | -140.7389 | -156.8010 | 1.6898 | 3.9580 | 0.8273 |
Report data
This HTML file
