GENERAL INFO
| Title: | //m06l_molsimps Cr_41a_3_//m06l_molsimps/Cr_41a_3_ VAC//m06l_molsimps/Cr_41a_3_/VAC HS Cr_41a_3_VAC_HS-cartesianm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196461 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H17CrN5 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
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: | -1323.04449737 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1323.0444974 | Eh |
Spin
S^2
S**2 before annihilation = 6.0216Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1721 | -0.6569 | 1.7576 | 3.6855 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.5752 | -152.8266 | -171.5047 | -1.7566 | 2.6187 | -2.5026 |
Report data
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