GENERAL INFO
| Title: | /CHCl3/PhPz PhPz_sp_CHCl3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451874 |
| 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 | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -457.402147703 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -457.4021477 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5334 | -2.3697 | -0.3690 | 2.4568 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.0736 | -57.5970 | -67.7609 | -2.5429 | -0.5037 | -0.4270 |
Report data
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