GENERAL INFO
| Title: | /P_radicals/PCy3/PhPCy3-rad PhPCy3-rad_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305714 |
| 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: | -1277.77294909 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1277.7729491 | Eh |
Spin
S^2
S**2 before annihilation = 0.7654Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3013 | -3.1193 | -6.5370 | 7.9600 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -169.0160 | -163.1423 | -176.7091 | -6.2492 | -7.7104 | -9.4553 |
Report data
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