GENERAL INFO
| Title: | SP_TSE3ciso |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/87779 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C10H18AuNO2P |
| 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: | -1074.29854157 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1074.2985416 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.1128 | -1.1221 | -7.2977 | 8.4516 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.1918 | -104.6576 | -96.0443 | -0.0366 | -6.9664 | -8.0921 |
Report data
This HTML file
