GENERAL INFO
| Title: | /models_type3/species_1 doublet_sv-p |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/251 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Mariusz, Radon |
| Formula: | C49H72FeN10O17S2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -1 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: | -5794.62867612 | Eh |
Spin
S^2
S**2 before annihilation = 0.7760Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 95.4241 | 24.1836 | -0.9862 | 98.4458 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1141.9039 | -505.8273 | -481.3570 | -59.8941 | -55.8678 | -3.5241 |
Report data
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