GENERAL INFO
| Title: | Cs_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446277 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C7H16CsNO |
| 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: | -426.760138196 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -426.7601382 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.9265 | 2.2469 | 8.2981 | 9.9085 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.3948 | -83.2761 | -78.4875 | 3.3240 | -4.2716 | -6.2640 |
Report data
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