GENERAL INFO
| Title: | /Single_points TS3-t-2+ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27774 |
| 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: | 2 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: | -1748.96918792 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1748.9691879 | Eh |
Spin
S^2
S**2 before annihilation = 2.1830Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.9470 | 4.0351 | -9.0314 | 12.6887 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.9375 | -108.4252 | -122.3467 | 14.5102 | 14.3189 | -20.5685 |
Report data
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