GENERAL INFO
| Title: | /CN_PAdDalPhos_pathway/TS-AB-i2 TS_3c-CN_RE_PAdDalPhos_i2_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478235 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C38H45NNiO3P2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
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: | -3946.79502912 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3946.7950291 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.6068 | 6.3952 | -0.8601 | 8.5483 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -282.6923 | -291.6728 | -273.8108 | -9.5342 | 2.3442 | 0.0802 |
Report data
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