GENERAL INFO
| Title: | /CP_dppf_pathway/TS-AC TS_3c_RE_dppf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478173 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C42H39FeNiO3P3 |
| 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: | -5646.06374047 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5646.0637405 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5736 | -2.5280 | 2.1510 | 3.3685 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -299.4509 | -309.8814 | -307.1422 | -3.3694 | 8.0611 | -5.0364 |
Report data
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