Title: | TSIII-IV_pytacn |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3555 |
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: | -2257.72122471 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2257.7212247 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.4469 | -5.8770 | 2.6678 | 8.4454 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.5489 | -107.7376 | -103.5486 | -10.1057 | -1.6353 | 11.7400 |