GENERAL INFO
| Title: | TSoa_bp86_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97750 |
| 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: | -3751.78337918 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3751.7833792 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3615 | 2.5501 | 5.9430 | 6.6088 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.6151 | -159.8023 | -196.0418 | 12.2213 | 2.0890 | -16.1503 |
Report data
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