GENERAL INFO
| Title: | Me3PAuBr_wb97xd_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97739 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C3H9BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3171.25516887 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3171.2551689 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.9847 | -0.4479 | -7.5928 | 10.3265 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.9055 | -72.5629 | -113.6515 | -4.2924 | 14.2251 | 3.1887 |
Report data
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