GENERAL INFO
| Title: | TD_i7_SCN-sextet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27176 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C23H24FeN6O2S |
| 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: | -1890.77192947 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1890.7719295 | Eh |
Spin
S^2
S**2 before annihilation = 8.7622Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.0355 | -0.4712 | -24.3724 | 25.3719 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.5821 | -174.0618 | -211.5078 | -38.7336 | -17.2819 | 9.0707 |
Report data
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