GENERAL INFO
| Title: | /water/ligands aq-piridinab3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14917 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 5 N 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C2V | NOp | 4 |
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: | -248.301129820 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -248.3011298 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | -3.2268 | 3.2268 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.3990 | -28.6678 | -37.2235 | 0.0000 | 0.0000 | 0.0000 |
Report data
This HTML file
