Title: | 1_TSp |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9276 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Fernández, Víctor |
Formula: | C 16 H 16 N 5 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 |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1161.81391529 | Eh |
X | Y | Z | Total |
---|---|---|---|
-16.6115 | 1.4566 | 1.0773 | 16.7100 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-58.6660 | -68.1475 | -157.6135 | -0.6010 | -8.5055 | -0.9028 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1161.81391529 | Eh |
Zero-point correction | 0.308117 | Eh |
Thermal correction to Energy | 0.328603 | Eh |
Thermal correction to Enthalpy | 0.329547 | Eh |
Thermal correction to Gibbs Free Energy | 0.259781 | Eh |
Sum of electronic and zero-point Energies | -1161.505798 | Eh |
Sum of electronic and thermal Energies | -1161.485312 | Eh |
Sum of electronic and thermal Enthalpies | -1161.484368 | Eh |
Sum of electronic and thermal Free Energies | -1161.554134 | Eh |
X | Y | Z | Total |
---|---|---|---|
-15.8342 | 1.6048 | 0.7301 | 15.9321 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.6670 | -68.8688 | -157.0461 | 0.3123 | -7.2328 | -1.8514 |