GENERAL INFO
| Title: | prod-biphcyc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96517 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C18H20 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylAcetamide |
| Eps= 37.781000 | |
| Eps(inf)= 2.067844 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -698.275443793 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -698.2754438 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8911 | -0.3143 | 0.1061 | 0.9508 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.1782 | -113.5482 | -100.2100 | 3.2073 | 0.1778 | -1.6314 |
Report data
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