GENERAL INFO
| Title: | /CN_PhPAdDalPhos_pathway/TS-AB-i1 TS_3c-CN_RE_PhPAdDalPhos_i1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478245 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C36H41NNiO3P2 |
| 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: | -3868.15225188 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3868.1522519 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0985 | 9.0871 | -1.5371 | 9.4521 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -262.8704 | -281.1152 | -259.9295 | -2.0677 | 2.3389 | 4.1498 |
Report data
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