GENERAL INFO
| Title: | TSD_SP_toluene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478135 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C26H28F3N3O2 |
| 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: | -1622.52400457 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1622.5240046 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.2908 | -21.0404 | 2.7816 | 26.1581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -117.7843 | -233.0088 | -216.2874 | -33.5827 | -6.8075 | -9.7220 |
Report data
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