GENERAL INFO
| Title: | /DCM/PhPz PhPz_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451785 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C9H8N2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -457.403509250 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -457.4035092 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5508 | -2.5587 | -0.3939 | 2.6468 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.6465 | -57.3562 | -67.8271 | -2.6694 | -0.5287 | -0.4394 |
Report data
This HTML file
