GENERAL INFO
| Title: | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 OOH//m06l_molsimps/Cr_32a_31/OOH HS Cr_32a_31_OOH_HSbm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196319 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18CrN7O2 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 2 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: | -1507.04964324 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1507.0496432 | Eh |
Spin
S^2
S**2 before annihilation = 3.7755Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9234 | 1.0908 | 4.1949 | 5.2281 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.8534 | -96.2588 | -159.9887 | 1.9098 | -38.6587 | -0.9144 |
Report data
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