Title: | 1_3Int1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9244 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 16 H 16 N 5 O 2 Pt 1 |
Calculation type: | Single point Structure |
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: | -150.271085964 | Eh |
Energy | Value | Units |
---|---|---|
HF | -150.271086 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.1448 | -3.7290 | 14.4462 | 15.4848 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-162.5604 | -199.1651 | -244.9409 | -6.4217 | -6.4303 | -0.7355 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1161.76718038 | Eh |
Zero-point correction | 0.304858 | Eh |
Thermal correction to Energy | 0.327398 | Eh |
Thermal correction to Enthalpy | 0.328342 | Eh |
Thermal correction to Gibbs Free Energy | 0.252574 | Eh |
Sum of electronic and zero-point Energies | -1161.462322 | Eh |
Sum of electronic and thermal Energies | -1161.439783 | Eh |
Sum of electronic and thermal Enthalpies | -1161.438839 | Eh |
Sum of electronic and thermal Free Energies | -1161.514606 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7747 | 0.2967 | -9.2152 | 9.2525 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-152.6989 | -73.6083 | -117.6457 | 6.4795 | 10.3642 | 1.9714 |