GENERAL INFO
| Title: | c1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8992 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 35 H 44 N 2 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: | -1167.18298701 | Eh |
| low model | 0.298547736432 | Eh |
| high model | -1167.182987007259 | Eh |
| low real | 0.305684538657 | Eh |
| Oniom : Extrapolated energy | -1167.175850205035 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | 0.2985477 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8115 | 4.7386 | -1.6445 | 5.3329 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.3140 | -157.5074 | -137.3240 | -1.8075 | 0.4523 | 12.5655 |
Report data
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