Title: | TS_C2B |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1750 |
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: | -1087.40637505 | Eh |
Zero-point correction | 0.279444 | Eh |
Thermal correction to Energy | 0.298025 | Eh |
Thermal correction to Enthalpy | 0.298969 | Eh |
Thermal correction to Gibbs Free Energy | 0.232199 | Eh |
Sum of electronic and zero-point Energies | -1087.126931 | Eh |
Sum of electronic and thermal Energies | -1087.108350 | Eh |
Sum of electronic and thermal Enthalpies | -1087.107406 | Eh |
Sum of electronic and thermal Free Energies | -1087.174176 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.7324 | 4.5343 | -2.8064 | 7.1297 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-413.4371 | -268.9738 | -181.9831 | 233.9611 | -116.6718 | 74.0244 |