GENERAL INFO
| Title: | //m06l_molsimps Cr_3a1_9_//m06l_molsimps/Cr_3a1_9_ OH//m06l_molsimps/Cr_3a1_9_/OH HS Cr_3a1_9_OH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196330 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H20CrN5O3 |
| 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: | -1588.65386444 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1588.6538644 | Eh |
Spin
S^2
S**2 before annihilation = 3.7698Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0675 | 6.9785 | 7.7407 | 10.6251 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -113.1080 | -189.2393 | -199.0085 | -15.5351 | -8.5160 | 17.1698 |
Report data
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