GENERAL INFO
| Title: | Me3PAuBr_m06hf_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97737 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C3H9BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RM06HF - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3171.12084014 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3171.1208401 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.3549 | -0.4716 | -7.9984 | 10.8762 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.7915 | -72.6763 | -116.1622 | -4.5079 | 15.1687 | 3.3491 |
Report data
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