GENERAL INFO
| Title: | /Single_points Co-SCF3ppy-t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27787 |
| 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: | -1749.35696570 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1749.3569657 | Eh |
Spin
S^2
S**2 before annihilation = 2.1507Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8560 | 6.2389 | -2.1966 | 6.8697 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.4474 | -164.4855 | -172.0608 | 12.5763 | 14.1969 | -15.3706 |
Report data
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