GENERAL INFO
| Title: | biph-radical |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96532 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C12H9 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -462.801937152 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -462.8019372 | Eh |
Spin
S^2
S**2 before annihilation = 0.7573Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3301 | -0.0001 | 0.0002 | 1.3301 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.7845 | -67.4102 | -66.6228 | 2.5404 | -0.0009 | 7.5150 |
Report data
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