GENERAL INFO
| Title: | //b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 VAC//b3lyp_molsimps/Mn_31a_15/VAC HS Mn_31a_15_VAC_HSbbb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196305 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H19MnN5O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1643.92488855 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1643.9248886 | Eh |
Spin
S^2
S**2 before annihilation = 8.7530Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.3219 | 11.8176 | 8.0652 | 15.2652 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.8611 | -257.5308 | -178.7203 | 3.3792 | -5.7102 | -3.8507 |
Report data
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