GENERAL INFO
| Title: | Cs_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446236 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C7H15CsO |
| 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: | -371.385575611 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -371.3855756 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.5447 | 1.4142 | 8.8888 | 10.5714 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.5758 | -76.5425 | -81.8985 | -1.2171 | -6.1324 | 0.9087 |
Report data
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