GENERAL INFO
| Title: | /P_radicals/PCy3/PCy3+Ph-rad_TS PCy3+Ph-rad_TS_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305716 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C24H38P |
| Calculation type: | Single point Structure |
| Method(s): | UMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -1277.74706844 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1277.7470684 | Eh |
Spin
S^2
S**2 before annihilation = 0.7627Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0788 | -0.7000 | -1.9243 | 2.3144 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -167.8979 | -162.2362 | -165.5390 | -0.3828 | 0.3828 | -2.1622 |
Report data
This HTML file
