GENERAL INFO
| Title: | /Pd/BS2/NHC_CF3 A2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69071 |
| Program: | Gaussian 09 AS64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C11H7BrF6N2Pd |
| 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 | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3834.63936976 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3834.6393698 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0574 | -11.5857 | -4.3244 | 12.4115 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.9909 | -129.5352 | -143.7308 | 8.3059 | 2.0614 | -1.4155 |
Report data
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