GENERAL INFO
| Title: | SP_tsE-A3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/60690 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C21H29AuO5P |
| Calculation type: | Single point Structure |
| Method(s): | nosymm b3lyp - 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: | -1671.20858572 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1671.2085857 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2495 | 1.8111 | 1.1421 | 3.8915 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.6517 | -118.9256 | -169.2260 | -15.8428 | -0.2635 | -2.2702 |
Report data
This HTML file
