GENERAL INFO
| Title: | TSC_SP_thf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478151 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Limburg, Bart: Duran, Jordi: Companyó, Xavier |
| Formula: | C13H17F3N2 |
| 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: | -915.025375496 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -915.0253755 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1111 | 9.1660 | 12.7612 | 15.7123 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.7749 | -168.3702 | -99.8118 | 31.5879 | 110.1160 | 4.9619 |
Report data
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