GENERAL INFO
| Title: | /water//water complexes aq-fnbnh24 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14694 |
| 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 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -380.854976415 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -380.8549764 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.4006 | -0.0001 | -0.1345 | 4.4026 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.1473 | -51.1370 | -45.5291 | 0.0000 | 0.7255 | -0.0104 |
Report data
This HTML file
