GENERAL INFO
| Title: | //b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 VAC//b3lyp_molsimps/Mn_31a_24/VAC HS Mn_31a_24_VAC_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196293 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17MnN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
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: | -1283.94775854 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1283.9477585 | Eh |
Spin
S^2
S**2 before annihilation = 8.7529Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0550 | 14.9379 | 9.2657 | 17.8417 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.3978 | -163.5207 | -150.1515 | -14.5579 | -10.7467 | -26.9038 |
Report data
This HTML file
