GENERAL INFO
| Title: | 2b |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8998 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 64 H 80 Cl 2 N 6 Ni 2 |
| 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: | -3131.02221906 | Eh |
| low model | 0.521845316480 | Eh |
| high model | -3131.022219064691 | Eh |
| low real | 0.544695682140 | Eh |
| Oniom : Extrapolated energy | -3130.999368699031 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | 0.5218453 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6338 | -1.3732 | -1.2110 | 2.4539 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -256.3659 | -299.1223 | -359.7406 | 8.8026 | 38.7638 | -82.3668 |
Report data
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