GENERAL INFO
| Title: | /C_Te/bigbasis I3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337191 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C40H68NNiO2P2KTe |
| 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: | -4830.84378866 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4830.8437887 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.3410 | -8.6172 | -5.3433 | 11.9589 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -483.4510 | -430.1497 | -394.4225 | -134.8001 | -82.9669 | -63.7718 |
Report data
This HTML file
