GENERAL INFO
| Title: | TS-c3-c4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8985 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 40 H 48 Cl 1 N 3 Ni 1 |
| 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: | -1875.06755227 | Eh |
| low model | 0.590573199625 | Eh |
| high model | -1875.067552266806 | Eh |
| low real | 0.598570346926 | Eh |
| Oniom : Extrapolated energy | -1875.059555119505 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | 0.5905732 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3309 | 8.3078 | 5.0951 | 9.7513 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -196.0505 | -201.7813 | -188.3746 | -12.5311 | -12.0901 | -16.9604 |
Report data
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