GENERAL INFO
| Title: | c2p |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8990 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 27 H 36 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: | -857.496118608 | Eh |
| low model | 0.265854230082 | Eh |
| high model | -857.496118607751 | Eh |
| low real | 0.283599092639 | Eh |
| Oniom : Extrapolated energy | -857.478373745194 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | 0.2658542 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5447 | 2.0154 | -0.2578 | 2.1036 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.8713 | -105.8600 | -89.9889 | -3.4937 | 2.7095 | 2.8353 |
Report data
This HTML file
