Title: | 2_R3-2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9250 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 16 H 15 N 4 Pt 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -956.123187851 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.4954 | -1.6118 | 0.6234 | 8.6694 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.3325 | -74.1551 | -143.3433 | 11.7910 | -5.3724 | 0.2679 |
Energy | Value | Units |
---|---|---|
SCF Done: | -956.123187851 | Eh |
Zero-point correction | 0.280277 | Eh |
Thermal correction to Energy | 0.298467 | Eh |
Thermal correction to Enthalpy | 0.299411 | Eh |
Thermal correction to Gibbs Free Energy | 0.233475 | Eh |
Sum of electronic and zero-point Energies | -955.842911 | Eh |
Sum of electronic and thermal Energies | -955.824721 | Eh |
Sum of electronic and thermal Enthalpies | -955.823777 | Eh |
Sum of electronic and thermal Free Energies | -955.889713 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.5156 | 2.0862 | 1.0119 | 9.7940 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.0788 | -69.6869 | -143.5093 | 3.5973 | -6.5009 | 1.9495 |