GENERAL INFO
| Title: | /noDisp/complexes sin-brniph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15240 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 Br 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: | -527.586893591 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -527.5868936 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4337 | 0.1782 | 0.6734 | 2.5314 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.2650 | -51.2472 | -52.2468 | -1.0321 | -3.8920 | -0.2847 |
Report data
This HTML file
