GENERAL INFO
| Title: | I3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446420 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C40H61BCuFN2O |
| 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: | -3511.99042057 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3511.9904206 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.0887 | 6.4550 | 8.7503 | 14.8329 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -224.3967 | -284.0979 | -195.8581 | 13.3177 | 79.3585 | 39.4322 |
Report data
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