GENERAL INFO
| Title: | 3a_SP_thf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478140 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C20H16F3NO2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1277.07248731 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1277.0724873 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.9808 | -5.0108 | -0.8643 | 7.8502 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.8796 | -164.9695 | -148.7951 | 3.9900 | 8.4993 | -15.2635 |
Report data
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