GENERAL INFO
| Title: | /models_type2/species_2a doublet_tzvp |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/263 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Mariusz, Radon |
| Formula: | C23H23FeN6O4 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -2784.35991449 | Eh |
Spin
S^2
S**2 before annihilation = 0.7711Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.6960 | -0.5124 | 20.4575 | 21.2419 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.9568 | -182.0844 | -205.5575 | -0.4287 | -14.5693 | 1.3868 |
Report data
This HTML file
