GENERAL INFO
| Title: | TSoa_wb97xd_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97755 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3751.16078355 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3751.1607836 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8221 | 3.0776 | 7.1884 | 8.3132 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -109.0726 | -159.5022 | -201.3391 | 15.6622 | 3.7480 | -19.8573 |
Report data
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