GENERAL INFO
| Title: | /radicals/bigbasis TePr_rad |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337223 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C3H7Te |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -386.695294128 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -386.6952941 | Eh |
Spin
S^2
S**2 before annihilation = 0.7531Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6092 | 0.3825 | -0.0000 | 1.6540 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.7596 | -49.7580 | -45.6581 | 0.5328 | 0.0000 | 0.0000 |
Report data
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