GENERAL INFO
| Title: | /C_Se/bigbasis I3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337207 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C40H68NNiO2P2KSe |
| 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: | -6964.36306662 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6964.3630666 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6613 | -5.4597 | 11.7075 | 12.9349 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -345.6244 | -389.7390 | -369.4155 | -53.1456 | 133.7228 | 80.1773 |
Report data
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