GENERAL INFO
| Title: | Py_rad |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8982 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C5H4N |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -247.578117541 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -247.5781175 | Eh |
Spin
S^2
S**2 before annihilation = 0.7578Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1558 | 1.5041 | -0.0004 | 3.4959 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.5024 | -25.0812 | -37.2926 | 1.7172 | -0.0472 | -0.0241 |
Report data
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