GENERAL INFO
| Title: | /reaction_profiles/PCy3 PCy3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29553 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C18H33P |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1046.79614069 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1046.7961407 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5634 | 0.1376 | 0.1563 | 1.5772 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.8291 | -128.4569 | -128.7139 | 0.8990 | -0.3190 | -0.1931 |
Report data
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