Title: | 1_Int3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9246 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 15 H 13 N 5 Pt 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -971.636685460 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.6285 | 0.7199 | 1.0282 | 7.7310 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.2487 | -60.5739 | -143.0438 | -0.8724 | -16.2560 | 0.5405 |
Energy | Value | Units |
---|---|---|
SCF Done: | -971.636685460 | Eh |
Zero-point correction | 0.262184 | Eh |
Thermal correction to Energy | 0.279598 | Eh |
Thermal correction to Enthalpy | 0.280542 | Eh |
Thermal correction to Gibbs Free Energy | 0.216267 | Eh |
Sum of electronic and zero-point Energies | -971.374502 | Eh |
Sum of electronic and thermal Energies | -971.357088 | Eh |
Sum of electronic and thermal Enthalpies | -971.356143 | Eh |
Sum of electronic and thermal Free Energies | -971.420419 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.0084 | 0.6965 | 0.9193 | 9.0820 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.0069 | -57.0910 | -143.1574 | -0.9888 | -15.4745 | 0.5681 |