GENERAL INFO
| Title: | //tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 OOH//tpssh_molsimps/Fe_31a_13/OOH HS Fe_31a_13_OOH_HS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197165 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21FeN6O5 |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1984.07391894 | Eh |
Spin
S^2
S**2 before annihilation = 8.7623Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.6840 | -4.8707 | 20.5158 | 24.1068 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -133.1084 | -216.1843 | -239.8425 | -14.3727 | 18.2618 | -23.6501 |
Report data
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