GENERAL INFO
| Title: | b_TD |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13713 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fernández, Víctor |
| Formula: | C 22 H 24 Fe 1 N 5 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | UCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
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: | -1399.63366634 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1399.6336663 | Eh |
Spin
S^2
S**2 before annihilation = 0.7803Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2853 | -6.1664 | -0.5714 | 7.5309 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -89.6781 | -188.9765 | -112.0117 | 1.5853 | 8.3364 | -1.2542 |
Report data
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