GENERAL INFO
| Title: | tea_cat-rad_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97347 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C6H15N |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -292.330068990 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -292.330069 | Eh |
Spin
S^2
S**2 before annihilation = 0.7549Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3657 | -6.3190 | -0.2021 | 6.3328 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.9191 | -25.7858 | -34.0399 | 0.1911 | -0.3253 | 0.2982 |
Report data
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