GENERAL INFO
| Title: | E3_wb97xd_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97723 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H14AuP |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -828.620736429 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -828.6207364 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.5735 | -0.1000 | -0.0113 | 7.5742 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.8013 | -87.5934 | -93.7364 | -5.5419 | -0.1796 | 1.6469 |
Report data
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