GENERAL INFO
| Title: | /CN_PhPAdDalPhos_pathway/TS-AB-i2 TS_3c-CN_RE_PhPAdDalPhos_i1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478247 |
| 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: | -3868.15293305 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3868.1529331 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7307 | 6.7868 | -0.6387 | 7.3434 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -269.9537 | -273.7747 | -260.1036 | 12.3747 | -1.2291 | 4.0982 |
Report data
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