GENERAL INFO
| Title: | /noDisp/complexes sin-fnbnh24 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15614 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 8 F 1 N 4 Nb 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: | -380.832969143 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -380.8329691 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3411 | -0.0003 | -0.0943 | 3.3424 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -55.9243 | -50.8759 | -46.6954 | -0.0003 | 0.7494 | -0.0085 |
Report data
This HTML file
