GENERAL INFO
| Title: | ts-br-abstraction-cyc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96514 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C26H27BrN5Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylAcetamide |
| Eps= 37.781000 | |
| Eps(inf)= 2.067844 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5364.08641944 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5364.0864194 | Eh |
Spin
S^2
S**2 before annihilation = 1.0978Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2600 | 0.4889 | -8.9370 | 9.5256 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -226.0864 | -169.3497 | -177.8085 | -3.8730 | -2.9046 | -2.7921 |
Report data
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