GENERAL INFO
| Title: | /models_type2/species_2b doublet_sv-p |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/254 |
| 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: | -2782.38056530 | Eh |
Spin
S^2
S**2 before annihilation = 0.7708Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.4949 | -1.5477 | -10.3082 | 12.2817 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -182.3428 | -170.0357 | -232.8858 | -6.9163 | 45.1310 | -2.1221 |
Report data
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