GENERAL INFO
| Title: | TD_i8_SCN-sextet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27180 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C22H24FeN6S |
| Calculation type: | Single point Structure |
| Method(s): | UCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1702.21644947 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1702.2164495 | Eh |
Spin
S^2
S**2 before annihilation = 8.7639Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.3979 | 8.8605 | -4.0183 | 21.7010 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -172.6407 | -121.3653 | -162.5216 | 8.3059 | 31.7715 | 12.6729 |
Report data
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