GENERAL INFO
| Title: | c6 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8997 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 40 H 46 N 4 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: | -1468.42811772 | Eh |
| low model | 0.408873767351 | Eh |
| high model | -1468.428117720576 | Eh |
| low real | 0.418450939769 | Eh |
| Oniom : Extrapolated energy | -1468.418540548159 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | 0.4088738 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.4257 | 7.1656 | 6.2722 | 10.5012 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -174.4654 | -194.3401 | -179.3287 | -1.0145 | -9.8690 | -19.5943 |
Report data
This HTML file
