GENERAL INFO
| Title: | //b3lyp_molsimps Mn_oct_desorbed_3_//b3lyp_molsimps/Mn_oct_desorbed_3_ VAC Mn_pbp_3_VAC_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196263 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H17MnN5O4 |
| 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: | -1641.74099681 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1641.7409968 | Eh |
Spin
S^2
S**2 before annihilation = 8.7525Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6476 | 6.8415 | 13.5132 | 15.3761 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.1942 | -253.0190 | -190.1905 | -6.8608 | 4.7140 | 62.2879 |
Report data
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