GENERAL INFO
| Title: | large_basis_TS-C-2-3-Cl_NiIXy2_OA_PhCl_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13253 |
| 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: | -2552.99075166 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2552.9907517 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.5113 | 4.0914 | -0.0657 | 9.4438 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -251.1872 | -294.9711 | -290.1449 | -18.0351 | -11.7106 | 0.8782 |
Report data
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