GENERAL INFO
| Title: | /noDisp/complexes sin-iaucl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15068 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 Au 1 I 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1527.99183021 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1527.9918302 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0002 | -3.0922 | 0.0000 | 3.0922 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -87.6624 | -107.0109 | -104.8965 | 0.0017 | 0.0000 | 0.0000 |
Report data
This HTML file
