GENERAL INFO
| Title: | /noDisp/complexes sin-iniph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15189 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 I 1 Ni 1 P 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -525.626815571 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -525.6268156 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9983 | 0.3921 | 0.7409 | 1.3036 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -66.0697 | -58.7653 | -62.1907 | -3.3916 | -6.4097 | -2.5174 |
Report data
This HTML file
