GENERAL INFO
| Title: | TStm_bp86_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97766 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C12H23BrAuPSn |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3737.56833636 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3737.5683364 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2789 | 5.1711 | 1.5231 | 6.3096 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.5422 | -178.7370 | -141.3426 | -3.2179 | 2.7170 | 7.4963 |
Report data
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