GENERAL INFO
| Title: | TSre_bp86_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97758 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3751.78761505 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3751.787615 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2160 | -0.2703 | -7.2380 | 7.2462 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.9388 | -155.3292 | -199.8970 | -4.5703 | -16.0862 | -7.0245 |
Report data
This HTML file
