GENERAL INFO
| Title: | 2a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8979 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 32 H 40 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: | -1565.48974149 | Eh |
| low model | 0.265799617902 | Eh |
| high model | -1565.489741494976 | Eh |
| low real | 0.280800225912 | Eh |
| Oniom : Extrapolated energy | -1565.474740886967 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | 0.2657996 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3424 | 6.1795 | 3.7100 | 8.4147 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -167.8496 | -144.1481 | -125.6050 | -24.1830 | 1.3913 | -5.7589 |
Report data
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