GENERAL INFO
| Title: | /C6F5_Bpin/pNO2_PhI/large_basis_sets pNO2Ph-C6F5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43120 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C12H4F5NO2 |
| 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-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1164.32416883 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1164.3241688 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3448 | -3.0539 | -0.8644 | 3.9460 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.6694 | -144.9241 | -116.7514 | -24.8047 | -6.6056 | -20.8061 |
Report data
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