GENERAL INFO
| Title: | /benchmarking/wB97X_D_6_311+Gdp COD |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29609 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C8H12 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
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: | -312.021771011 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -312.021771 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1507 | 0.1485 | -0.1717 | 0.2725 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.1976 | -46.7936 | -49.1049 | 0.2013 | 0.4995 | 2.0513 |
Report data
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