GENERAL INFO
| Title: | tea_rad_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97345 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C6H14N |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -291.874349649 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -291.8743496 | Eh |
Spin
S^2
S**2 before annihilation = 0.7538Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0631 | -0.7723 | -0.9415 | 1.2193 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -49.6815 | -43.8306 | -45.7823 | -1.0219 | -0.9482 | 0.4244 |
Report data
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