GENERAL INFO
| Title: | //b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 OH//b3lyp_molsimps/Mn_31a_24/OH HS Mn_31a_24_OH_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196295 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -1359.74842524 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1359.7484252 | Eh |
Spin
S^2
S**2 before annihilation = 6.0505Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5699 | 15.5592 | 12.8344 | 20.3326 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.0312 | -162.4795 | -159.2357 | -12.7305 | -6.3208 | -19.3348 |
Report data
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