GENERAL INFO
| Title: | /noDisp/complexes sin-ohaucl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15051 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 1 Cl 3 Au 1 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1592.34692943 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1592.3469294 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3180 | -1.0320 | 0.0000 | 1.6740 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.8044 | -86.9258 | -72.5526 | -3.6925 | 0.0025 | -0.0060 |
Report data
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