GENERAL INFO
| Title: | TSoa_m06hf_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97753 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RM06HF - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3751.09727213 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3751.0972721 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3323 | 3.3488 | 7.6848 | 9.0208 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.6430 | -158.4765 | -205.0392 | 16.2800 | 2.8940 | -20.6406 |
Report data
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