GENERAL INFO
| Title: | /Ni/BS2/NHC_CF3 RETS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68983 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C17H12F6N2Ni |
| 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: | -2872.53754958 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2872.5375496 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.0036 | -2.0324 | -0.3346 | 6.3471 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.5534 | -155.5507 | -152.4631 | 0.8092 | -1.1153 | -4.1537 |
Report data
This HTML file
