GENERAL INFO
| Title: | /noDisp/complexes sin-h2oniph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15224 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 5 Ni 1 O 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: | -590.512742068 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -590.5127421 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7354 | 0.0033 | 1.3520 | 2.1999 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -24.5856 | -34.9258 | -37.2198 | -0.0084 | 4.5287 | -0.0080 |
Report data
This HTML file
