Title: | 5b |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1729 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Borowski, Tomasz |
Formula: | C 19 H 13 N 1 O 4 |
Calculation type: | Single point Structure |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1087.39792773 | Eh |
Zero-point correction | 0.277506 | Eh |
Thermal correction to Energy | 0.297986 | Eh |
Thermal correction to Enthalpy | 0.298930 | Eh |
Thermal correction to Gibbs Free Energy | 0.223613 | Eh |
Sum of electronic and zero-point Energies | -1087.120421 | Eh |
Sum of electronic and thermal Energies | -1087.099942 | Eh |
Sum of electronic and thermal Enthalpies | -1087.098998 | Eh |
Sum of electronic and thermal Free Energies | -1087.174315 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7668 | 4.1615 | 0.5920 | 4.5596 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-237.7154 | -259.7634 | -137.3467 | 167.0675 | 10.9712 | 13.8491 |