GENERAL INFO
| Title: | E4_bmk_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97725 |
| 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: | -3748.85160991 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3748.8516099 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7450 | -3.9797 | -5.4455 | 7.2820 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -156.4481 | -170.2332 | -185.5228 | -0.4692 | -7.7416 | -16.3454 |
Report data
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