GENERAL INFO
| Title: | TSII-III_mecp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3563 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C20H31HeN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2488.81176571 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2488.8117661 | Eh |
Spin
S^2
S**2 before annihilation = 1.4115Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7262 | 1.7035 | 1.7986 | 4.4745 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.7605 | -139.9679 | -133.9306 | -14.6206 | 1.6349 | -4.7858 |
Report data
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