GENERAL INFO
| Title: | //b3lyp_molsimps Ni_32a_31//b3lyp_molsimps/Ni_32a_31 VAC//b3lyp_molsimps/Ni_32a_31/VAC HS Ni_32a_31_VAC_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196233 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H17N7Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 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: | -1439.13463125 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1439.1346313 | Eh |
Spin
S^2
S**2 before annihilation = 2.0049Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.8244 | 0.0067 | -2.0670 | 6.1803 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.8182 | -95.4423 | -134.2549 | 0.0440 | -26.2701 | 0.0006 |
Report data
This HTML file
