GENERAL INFO
| Title: | /P_radicals/PCy3/PCy3 PCy3_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305718 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C18H33P |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
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: | -1046.40208399 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1046.402084 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1200 | -0.2802 | -1.5790 | 1.6082 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -129.2534 | -128.7471 | -136.1256 | 0.0216 | -0.0274 | -0.7060 |
Report data
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