GENERAL INFO
| Title: | large_basis_C-2-Cl_NiIXy2_e2PhCl_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13241 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C44H45ClN4Ni |
| 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: | -2552.99589044 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2552.9958904 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0145 | 3.1652 | 0.6998 | 7.7273 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -267.4937 | -298.1867 | -292.1647 | -21.7966 | -9.7119 | -2.8255 |
Report data
This HTML file
