GENERAL INFO
| Title: | Ph3P+N2CHCO2Me_tzvpd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323329 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C21H19N2O2P |
| 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 | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1411.96246802 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1411.962468 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3421 | 0.3937 | 0.3425 | 3.3826 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -156.6819 | -141.9029 | -145.4094 | 5.2740 | -6.4062 | 2.6967 |
Report data
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