GENERAL INFO
| Title: | //b3lyp_molsimps Mn_31a_17//b3lyp_molsimps/Mn_31a_17 OOH//b3lyp_molsimps/Mn_31a_17/OOH HS Mn_31a_17_OOH_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196303 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21MnN4O5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
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: | -1778.85098335 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1778.8509834 | Eh |
Spin
S^2
S**2 before annihilation = 6.0439Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.9072 | 11.6577 | 15.7693 | 19.9960 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.2955 | -227.9902 | -236.7375 | -5.8849 | 0.0811 | -14.3794 |
Report data
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