Title: | 4_TS3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9237 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 18 H 18 N 3 O 2 Pt 1 |
Calculation type: | Geometry optimization TS |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1129.61037053 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.7682 | 0.6104 | 9.8442 | 17.7590 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.6973 | -70.7727 | -198.6571 | -1.3306 | -0.4931 | 0.8952 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1129.61037053 | Eh |
Zero-point correction | 0.325430 | Eh |
Thermal correction to Energy | 0.348221 | Eh |
Thermal correction to Enthalpy | 0.349165 | Eh |
Thermal correction to Gibbs Free Energy | 0.272083 | Eh |
Sum of electronic and zero-point Energies | -1129.284941 | Eh |
Sum of electronic and thermal Energies | -1129.262150 | Eh |
Sum of electronic and thermal Enthalpies | -1129.261206 | Eh |
Sum of electronic and thermal Free Energies | -1129.338288 | Eh |
X | Y | Z | Total |
---|---|---|---|
-12.7936 | 0.8308 | 11.5697 | 17.2692 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.6394 | -69.8829 | -206.2371 | -1.2887 | -5.4755 | 0.2996 |