GENERAL INFO
| Title: | //tpssh_molsimps Mn_32a_32//tpssh_molsimps/Mn_32a_32 OOH//tpssh_molsimps/Mn_32a_32/OOH HS Mn_32a_32_OOH_HS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197037 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H15MnN6O4 |
| Calculation type: | Single point Structure |
| Method(s): |
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: | -1542.75069217 | Eh |
Spin
S^2
S**2 before annihilation = 6.0884Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5349 | 8.5308 | -11.8506 | 14.6115 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.4920 | -156.7161 | -204.5085 | 40.7015 | -16.9123 | -0.6884 |
Report data
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