GENERAL INFO
| Title: | TSIII-IV_mecp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3561 |
| 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: | -2488.81322450 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2488.8132247 | Eh |
Spin
S^2
S**2 before annihilation = 1.3144Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7633 | 0.8790 | 2.3922 | 4.5451 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.3771 | -137.5189 | -133.2364 | -15.3172 | 1.6222 | -6.2617 |
Report data
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