GENERAL INFO
| Title: | /noDisp/complexes sin-pcl3incl2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15041 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 5 In 1 P 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: | -2644.08280867 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2644.0828087 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3053 | 1.8797 | 0.0000 | 1.9043 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.1374 | -70.7275 | -83.2867 | 1.4729 | 0.0000 | 0.0000 |
Report data
This HTML file
