GENERAL INFO
| Title: | Iq_mecp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3565 |
| 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 4 |
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: | -2488.84309562 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2488.8430956 | Eh |
Spin
S^2
S**2 before annihilation = 3.7992Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8246 | 2.1032 | -1.3737 | 3.1048 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.2261 | -140.7727 | -136.2859 | 6.3743 | -1.2299 | 1.9179 |
Report data
This HTML file
