GENERAL INFO
| Title: | /Oxidative_addition-Halide_abstraction 10 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17810 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C27H36IN2Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetone |
| Eps= 20.493000 | |
| Eps(inf)= 1.846337 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1341.30200638 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1341.3020064 | Eh |
Spin
S^2
S**2 before annihilation = 0.7581Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.2555 | 10.8404 | 1.1614 | 13.6754 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -236.6666 | -216.1599 | -201.1871 | -37.5794 | -6.2329 | -4.7245 |
Report data
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