GENERAL INFO
| Title: | /C_S/bigbasis I7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337259 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C33H63NiO2P2KS |
| 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: | -4636.25560303 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4636.255603 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0931 | -0.7133 | -8.7301 | 9.2893 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -235.3689 | -301.8725 | -348.1355 | 15.5221 | -81.3130 | -55.7530 |
Report data
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