GENERAL INFO
| Title: | /C_Se/bigbasis I7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/329834 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C33H63NiO2P2KSe |
| 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: | -6639.66716262 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6639.6671626 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5705 | -1.1559 | -9.3296 | 9.7460 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -249.8098 | -311.2845 | -357.7271 | 7.9921 | -89.9649 | -61.2647 |
Report data
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