GENERAL INFO
| Title: | large_basis_TS-A-2-3-Cl_NiITMe2_OATS_PhCl_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13263 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C20H29ClN4Ni |
| 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: | -1628.51976840 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1628.5197684 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9865 | 2.1331 | -16.8718 | 17.0347 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -153.3806 | -125.3989 | -233.4462 | -13.4420 | -2.3691 | -56.9989 |
Report data
This HTML file
