GENERAL INFO
| Title: | /noDisp/complexes sin-pcl3aucl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15044 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 6 Au 1 P 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3238.39378206 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3238.3937821 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.5222 | 0.2299 | -0.0009 | 6.5263 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -113.4626 | -119.8256 | -109.6778 | -0.6608 | 0.0020 | 0.0006 |
Report data
This HTML file
