GENERAL INFO
| Title: | //m06l_molsimps Cr_oct_desorbed_4_//m06l_molsimps/Cr_oct_desorbed_4_ OH//m06l_molsimps/Cr_oct_desorbed_4_/OH HS Cr_oct_desorbed_4_OH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196594 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21CrN4O5 |
| 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: | -1837.45582901 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1837.455829 | Eh |
Spin
S^2
S**2 before annihilation = 3.7710Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2384 | 8.7445 | 19.0660 | 20.9771 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.5108 | -205.3525 | -261.4293 | -2.8210 | 5.2042 | 59.7416 |
Report data
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