GENERAL INFO
| Title: | TSE_SP_thf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478153 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C26H28F3N3O2 |
| 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: | -1622.56142337 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1622.5614234 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.6571 | -13.5512 | 4.0631 | 15.6352 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -201.8667 | -231.0573 | -185.5627 | -25.3127 | 16.2260 | -15.1152 |
Report data
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