GENERAL INFO
| Title: | /Reductive_Elimination 8 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17793 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C35H52N2Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -1644.32369481 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1644.3236948 | Eh |
Spin
S^2
S**2 before annihilation = 0.7599Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.7486 | -0.0359 | -0.7014 | 7.7804 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -208.2948 | -215.6723 | -222.7116 | -4.6708 | 1.4657 | -0.1131 |
Report data
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