GENERAL INFO
| Title: | //b3lyp_molsimps Mn_31a_26//b3lyp_molsimps/Mn_31a_26 OH//b3lyp_molsimps/Mn_31a_26/OH HS//b3lyp_molsimps/Mn_31a_26/OH/HS forw Mn_31a_26_OH_HS-f_3e-1b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196289 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17MnN4O5 |
| 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: | -1624.08319898 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1624.083199 | Eh |
Spin
S^2
S**2 before annihilation = 6.0520Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.8895 | 15.9745 | 0.2318 | 18.2828 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.2869 | -178.4947 | -254.5437 | -2.2847 | -4.1401 | 3.6313 |
Report data
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