GENERAL INFO
| Title: | /noDisp/complexes sin-pcl3hgi2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15042 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 I 2 Hg 1 P 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1898.45319197 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1898.453192 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0352 | 0.5247 | 0.0000 | 0.5258 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.1651 | -120.8266 | -117.2329 | 0.8516 | 0.0000 | 0.0000 |
Report data
This HTML file
