GENERAL INFO
| Title: | TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446492 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jesus, Jover |
| Formula: | C39H56BCuF4N2 |
| 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: | -3695.26694159 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3695.2669416 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.7958 | 1.1085 | 4.3303 | 10.7674 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -243.1021 | -295.1411 | -234.9977 | 8.5556 | 70.8874 | 5.6388 |
Report data
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