GENERAL INFO
| Title: | /noDisp/complexes sin-pcl3niph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15164 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 Cl 3 Ni 1 P 2 |
| 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: | -2236.10390494 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2236.1039049 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2610 | 0.0163 | 0.0093 | 5.2610 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.0637 | -80.7065 | -80.8474 | 0.3508 | -0.0953 | -0.1387 |
Report data
This HTML file
