GENERAL INFO
| Title: | TSF_SP_toluene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478138 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C20H16F4NO2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1377.03594466 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1377.0359447 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6699 | -0.5277 | -23.0655 | 23.5394 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -183.9209 | -183.4370 | -314.5429 | 19.3926 | 7.5196 | 3.3248 |
Report data
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