GENERAL INFO
| Title: | 3a_SP_toluene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478122 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C20H16F3NO2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1277.06725012 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1277.0672501 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2120 | -4.5692 | -1.4818 | 7.0878 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -160.7292 | -155.7970 | -152.3152 | 5.9704 | -1.4988 | -8.8289 |
Report data
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