Title: | IIId_mecp |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/3562 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Besalú-Sala, Pau |
Formula: | C20H31HeN4O3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 2 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2488.81328365 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2488.8132836 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.8140 | 1.1236 | 2.3714 | 4.6296 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-84.0992 | -137.9726 | -133.1900 | -15.6256 | 1.6518 | -6.4458 |