GENERAL INFO
| Title: | //m06l_molsimps Cr_3a1_3_//m06l_molsimps/Cr_3a1_3_ OH//m06l_molsimps/Cr_3a1_3_/OH HS Cr_3a1_3_OH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196372 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H23CrN6O |
| 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: | -1570.67139789 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1570.6713979 | Eh |
Spin
S^2
S**2 before annihilation = 3.7700Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.3299 | 0.0990 | 8.1044 | 9.7004 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.3369 | -113.0361 | -155.0755 | 6.7370 | 4.4887 | -3.5655 |
Report data
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