GENERAL INFO
| Title: | /noDisp/complexes sin-ch3-aucl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15133 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 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: | -1556.45196156 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1556.4519616 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1832 | -4.8912 | -0.0015 | 4.8946 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.2778 | -87.8688 | -73.7566 | -0.1529 | 0.0001 | 0.0015 |
Report data
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