GENERAL INFO
| Title: | SePPh3+IMes_tzvpd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323339 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C39H39N2PSe |
| 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: | -4360.88552338 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4360.8855234 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.1121 | -4.0853 | -1.4288 | 5.9700 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -235.3892 | -260.4156 | -250.2619 | -4.6608 | 11.1373 | 1.5096 |
Report data
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