GENERAL INFO
| Title: | /Single_points MECP1-bs2-t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27775 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C22H23CoF3NS |
| Calculation type: | Single point Structure |
| Method(s): | UM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1749.39779415 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1749.3977942 | Eh |
Spin
S^2
S**2 before annihilation = 2.0803Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.7450 | -0.4796 | -7.7324 | 9.0849 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.3687 | -161.7426 | -172.9403 | 10.0328 | 13.9747 | -22.0024 |
Report data
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