Title: | IId_pytacn |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3558 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Besalú-Sala, Pau |
Formula: | C14H27HeN4O3 |
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: | -2257.72338773 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2257.7233877 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5799 | -8.2144 | 1.4152 | 10.0306 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.0838 | -112.1609 | -102.8418 | -9.8737 | -1.8557 | 9.3222 |