GENERAL INFO
| Title: | (IPr)2NiCl2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8984 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C54H72Cl2N4Ni |
| Calculation type: | Single point Structure |
| Method(s): | ONIOM wB97XD UFF - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 0 1 0 1 |
QM/MM section
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2466.34392618 | Eh |
| low model | 0.264339195441 | Eh |
| high model | -2466.343926175929 | Eh |
| low real | 0.285439588696 | Eh |
| Oniom : Extrapolated energy | -2466.322825782674 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | 0.2643392 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0091 | 0.0742 | 0.0443 | 0.0869 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -224.6047 | -187.2904 | -199.5801 | -12.5501 | -16.4531 | 5.9382 |
Report data
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