GENERAL INFO
| Title: | /model_system styrene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/37179 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C11H14O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -503.019458963 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -503.019459 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8808 | -1.0988 | -0.0210 | 2.1784 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -63.9568 | -69.3727 | -77.1501 | -1.0508 | -1.3515 | 0.3168 |
Report data
This HTML file
