GENERAL INFO
| Title: | //m06l_molsimps Fe_32a_35//m06l_molsimps/Fe_32a_35 OOH//m06l_molsimps/Fe_32a_35/OOH HS Fe_32a_35_OOH_HSbm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196685 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10FeN5O6 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
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: | -1426.22839046 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1426.2283905 | Eh |
Spin
S^2
S**2 before annihilation = 8.7622Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7924 | 6.9953 | -2.2636 | 8.2729 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.8847 | -146.1380 | -212.7190 | -27.5730 | 4.0688 | -19.9778 |
Report data
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