GENERAL INFO
| Title: | /benchmarking/M06_6_311+Gdp styrene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29638 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C8H8 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -309.477332378 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -309.4773324 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1955 | 0.0107 | 0.0164 | 0.1965 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.5401 | -44.6120 | -51.0969 | 0.0016 | -0.4150 | 4.8995 |
Report data
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