GENERAL INFO
| Title: | large_basis_B-5-Br_NiIMes2_BrPh_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13246 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C48H53BrN4Ni |
| 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: | -2263.28686329 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2263.2868633 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0407 | 0.1698 | -0.9953 | 1.0105 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -317.7339 | -311.9129 | -313.8146 | 4.8835 | -1.1365 | 3.3676 |
Report data
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