GENERAL INFO
| Title: | 4_wb97xd_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97789 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C15H14 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
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: | -580.019518622 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -580.0195186 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1696 | -0.0021 | 0.1300 | 0.2137 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.8245 | -86.8362 | -78.9726 | -1.9603 | -0.3355 | 1.8457 |
Report data
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