GENERAL INFO
| Title: | E3_m06hf_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97721 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H14AuP |
| Calculation type: | Single point Structure |
| Method(s): | RM06HF - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -828.355941046 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -828.355941 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.6764 | -0.1052 | -0.0085 | 7.6771 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.4814 | -87.0519 | -94.7586 | -5.5887 | -0.2260 | 2.0648 |
Report data
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