GENERAL INFO
| Title: | //b3lyp_molsimps Mn_32a_31//b3lyp_molsimps/Mn_32a_31 OH//b3lyp_molsimps/Mn_32a_31/OH HS Mn_32a_31_OH_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196283 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18MnN7O |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 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: | -1449.59693334 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1449.5969333 | Eh |
Spin
S^2
S**2 before annihilation = 6.0474Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.5186 | -1.2406 | 1.6645 | 4.9726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.0132 | -103.3660 | -150.6723 | -4.2895 | 25.8411 | 16.7538 |
Report data
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