GENERAL INFO
| Title: | /Single_points TS1-s |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27790 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C22H23CoF3NS |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -1749.34082739 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1749.3408274 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0093 | 0.4260 | -2.9642 | 2.9947 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -173.3170 | -170.6760 | -173.0300 | 3.2476 | 9.1866 | -14.7545 |
Report data
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