GENERAL INFO
| Title: | /Pd/BS2/NHC A5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69076 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C17H18N2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -896.469506884 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -896.4695069 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.6133 | -0.1720 | 0.3461 | 4.6295 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -129.5673 | -119.4436 | -131.7156 | -12.5712 | -4.6274 | -2.0014 |
Report data
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