GENERAL INFO
| Title: | 1a_SP_toluene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478118 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C11H11FO2 |
| 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: | -676.384790722 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -676.3847907 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6450 | -0.2817 | 0.8792 | 2.8015 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.2998 | -81.9181 | -69.3931 | 2.8166 | 2.7228 | 0.9795 |
Report data
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