Title: | TS_IV |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13303 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C16H22CuN4O |
Calculation type: | Geometry optimization TS |
Method(s): | UBP86 - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 3 |
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: | -1114.51577857 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6109 | -1.6189 | 4.8753 | 5.3837 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.2364 | -121.6246 | -107.1748 | 7.2660 | 8.5645 | -32.1387 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1114.51577857 | Eh |
Zero-point correction | 0.346833 | Eh |
Thermal correction to Energy | 0.370574 | Eh |
Thermal correction to Enthalpy | 0.371518 | Eh |
Thermal correction to Gibbs Free Energy | 0.291716 | Eh |
Sum of electronic and zero-point Energies | -1114.168945 | Eh |
Sum of electronic and thermal Energies | -1114.145204 | Eh |
Sum of electronic and thermal Enthalpies | -1114.144260 | Eh |
Sum of electronic and thermal Free Energies | -1114.224063 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6110 | -1.6189 | 4.8753 | 5.3837 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.2364 | -121.6246 | -107.1748 | 7.2660 | 8.5645 | -32.1387 |