GENERAL INFO
| Title: | //b3lyp_molsimps Ni_3a1_24//b3lyp_molsimps/Ni_3a1_24 VAC//b3lyp_molsimps/Ni_3a1_24/VAC HS Ni_3a1_24_VAC_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196212 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17N4NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1349.27529331 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1349.2752933 | Eh |
Spin
S^2
S**2 before annihilation = 2.0046Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0010 | 15.1017 | -8.1378 | 17.1548 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.2660 | -142.3558 | -135.7219 | -0.0071 | 0.0016 | 36.8893 |
Report data
This HTML file
