Title: | TS3c-d |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1823 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 10 H 10 Cu 1 N 2 O 3 |
Calculation type: | Geometry optimization TS |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -918.408317249 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.2196 | 21.3806 | -11.8301 | 25.4795 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.0825 | -115.9124 | -136.6737 | 19.5648 | -20.3918 | 36.0306 |
Energy | Value | Units |
---|---|---|
SCF Done: | -918.408317249 | Eh |
Zero-point correction | 0.187240 | Eh |
Thermal correction to Energy | 0.202857 | Eh |
Thermal correction to Enthalpy | 0.203802 | Eh |
Thermal correction to Gibbs Free Energy | 0.143522 | Eh |
Sum of electronic and zero-point Energies | -918.221077 | Eh |
Sum of electronic and thermal Energies | -918.205460 | Eh |
Sum of electronic and thermal Enthalpies | -918.204516 | Eh |
Sum of electronic and thermal Free Energies | -918.264795 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.8497 | 20.8963 | -10.9100 | 25.1794 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.4046 | -110.4689 | -136.6643 | 22.2097 | -23.2415 | 31.8157 |