GENERAL INFO
| Title: | SP_tsCrotjp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/60475 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C37H45AuO4P |
| 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: | -2215.51277763 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2215.5127776 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.1498 | 16.9130 | 0.1095 | 19.2297 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -228.1484 | -83.6417 | -264.7676 | -66.4810 | -15.8164 | 1.9624 |
Report data
This HTML file
