GENERAL INFO
| Title: | /noDisp/complexes sin-oniph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15178 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 Ni 1 O 1 P 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -589.188154835 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -589.1881548 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2914 | -0.0064 | -0.0023 | 5.2914 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.9365 | -91.8156 | -91.8254 | 0.0418 | 0.0161 | -0.0014 |
Report data
This HTML file
