Title: | IIId_pytacn |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3556 |
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: | -2257.73124269 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2257.7312427 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.4916 | -6.3001 | 3.1151 | 8.9192 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.6964 | -107.6610 | -103.9461 | -10.1680 | -1.4578 | 12.3610 |