Title: | INT_C2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1749 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Borowski, Tomasz |
Formula: | C 19 H 13 N 1 O 4 |
Calculation type: | Single point TS |
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: | -1087.41296946 | Eh |
Zero-point correction | 0.280908 | Eh |
Thermal correction to Energy | 0.299493 | Eh |
Thermal correction to Enthalpy | 0.300437 | Eh |
Thermal correction to Gibbs Free Energy | 0.233180 | Eh |
Sum of electronic and zero-point Energies | -1087.132062 | Eh |
Sum of electronic and thermal Energies | -1087.113477 | Eh |
Sum of electronic and thermal Enthalpies | -1087.112532 | Eh |
Sum of electronic and thermal Free Energies | -1087.179790 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.2427 | 2.5237 | -2.1247 | 4.6258 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-323.0297 | -206.4246 | -168.6038 | 142.8925 | -87.6653 | 51.6792 |