GENERAL INFO
| Title: | /Single_points TS2-d-+ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27784 |
| 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: | 1 2 |
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: | -1749.20841758 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1749.2084176 | Eh |
Spin
S^2
S**2 before annihilation = 0.7738Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 37.1321 | 42.0496 | 16.2209 | 58.3958 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 154.3408 | 230.3919 | -122.5620 | 330.0102 | 116.3740 | 152.8425 |
Report data
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