GENERAL INFO
| Title: | TSoa_bmk_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97749 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RBMK - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3748.79108314 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3748.7910831 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7277 | 3.1207 | 7.1507 | 8.2651 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.2040 | -160.0791 | -201.6627 | 14.7735 | 3.0597 | -19.1159 |
Report data
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