GENERAL INFO
| Title: | 2a_SP_thf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478139 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C9H5F2N |
| 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: | -600.637459443 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -600.6374594 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4220 | 0.5551 | -0.7478 | 5.5014 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.1045 | -61.1566 | -69.6483 | 11.4619 | -1.7210 | -1.6314 |
Report data
This HTML file
