GENERAL INFO
| Title: | /C_S/bigbasis KSPr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/329791 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C7H15O2KS |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -1424.66939782 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1424.6693978 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.2154 | 0.7411 | 12.8034 | 13.4998 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.3878 | -73.8968 | 58.1576 | -25.4000 | 83.8268 | 92.7711 |
Report data
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