GENERAL INFO
| Title: | //m06l_molsimps Cr_oct_desorbed_6_//m06l_molsimps/Cr_oct_desorbed_6_ OOH//m06l_molsimps/Cr_oct_desorbed_6_/OOH HS Cr_oct_desorbed_6_OOH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196368 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C22H17CrN4O6 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
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: | -1605.32308087 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1605.3230809 | Eh |
Spin
S^2
S**2 before annihilation = 3.7744Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5998 | 13.2357 | 21.0347 | 24.8597 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.6765 | -231.0218 | -171.3236 | -43.8336 | -2.8490 | -7.6638 |
Report data
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