GENERAL INFO
| Title: | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 OH//m06l_molsimps/Cr_32a_31/OH HS Cr_32a_31_OH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196321 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18CrN7O |
| 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: | -1431.92241014 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1431.9224101 | Eh |
Spin
S^2
S**2 before annihilation = 3.7708Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.6788 | 1.9865 | 2.2474 | 6.4223 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.0849 | -91.4431 | -153.2424 | -1.9718 | -29.9113 | -4.4898 |
Report data
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