GENERAL INFO
| Title: | /noDisp/complexes sin-chch2aucl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15130 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 3 Cl 3 Au 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: | -1594.52593348 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1594.5259335 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7850 | 2.9268 | -0.2469 | 4.7909 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.2631 | -96.1118 | -80.4193 | 2.0719 | 1.5996 | -1.0741 |
Report data
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