GENERAL INFO
| Title: | large_basis_NiIMes2_distort_NiIMes2_eta2_PhI_fixCI_bb_NiL2frag |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13213 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C42H48N4Ni |
| 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: | -2018.31627941 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2018.3162794 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2301 | 0.7775 | 0.8932 | 3.4404 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -255.2732 | -267.1402 | -260.5202 | -9.4078 | -6.5096 | -1.3360 |
Report data
This HTML file
