GENERAL INFO
| Title: | /P_radicals/PCy3/PhPCy3-cat PhPCy3-cat_tzvp-as-radical |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305710 |
| 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: | -1277.76486672 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1277.7648667 | Eh |
Spin
S^2
S**2 before annihilation = 0.7616Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6149 | -3.5441 | -7.5594 | 9.0980 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.0676 | -163.2222 | -179.4320 | -6.7521 | -9.2683 | -10.9440 |
Report data
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