GENERAL INFO
| Title: | /P_radicals/PPh3/PPh4-rad PPh4-rad_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305742 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C24H20P |
| 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: | -1266.95634678 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1266.9563468 | Eh |
Spin
S^2
S**2 before annihilation = 0.7654Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0029 | 0.0119 | 0.0112 | 0.0166 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.7449 | -146.0719 | -148.3138 | 1.2802 | 2.3229 | -1.7998 |
Report data
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