GENERAL INFO
| Title: | PPh3+IMesSe_tzvpd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323343 |
| 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: | -4360.90484046 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4360.9048405 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4133 | -3.3171 | 3.1969 | 4.6254 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -245.9925 | -265.0813 | -256.1270 | -5.5522 | -0.0280 | 1.3842 |
Report data
This HTML file
