GENERAL INFO
| Title: | /CP_PAdDalPhos_pathway/TS-AC_i2 TS_3c_RE_PAdDalPhos_i2_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478193 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C38H45NiO6P3 |
| 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: | -4459.21766831 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4459.2176683 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.7177 | -3.6622 | -1.0847 | 5.3300 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -307.3644 | -300.7173 | -289.6115 | -11.7270 | 1.2567 | -3.9612 |
Report data
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