GENERAL INFO
| Title: | //b3lyp_molsimps Mn_31a_18//b3lyp_molsimps/Mn_31a_18 OOH//b3lyp_molsimps/Mn_31a_18/OOH HS Mn_31a_18_OOH_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196300 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H19MnN4O5 |
| 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: | -1625.20808096 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1625.208081 | Eh |
Spin
S^2
S**2 before annihilation = 6.0923Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6363 | 13.2817 | 9.5120 | 16.5479 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.4914 | -235.5702 | -186.6770 | -2.4992 | 3.8874 | 4.6398 |
Report data
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