GENERAL INFO
| Title: | large_basis_TS-D-2-3-Cl_NiIPhen_oats_PhCl_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13256 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C36H29ClN4Ni |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2238.36769712 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2238.3676971 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.8576 | 0.8631 | 3.1819 | 15.2190 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -303.1277 | -229.7794 | -229.2221 | -65.7629 | -40.7498 | -13.1756 |
Report data
This HTML file
