Title: | 1a |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1824 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 12 H 10 Cu 1 N 4 O 4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1179.85402703 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1897 | 4.3734 | -0.2730 | 8.4198 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-145.4390 | -235.8871 | -189.2020 | -20.8814 | -17.2774 | -52.4861 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1179.85402703 | Eh |
Zero-point correction | 0.216837 | Eh |
Thermal correction to Energy | 0.235821 | Eh |
Thermal correction to Enthalpy | 0.236766 | Eh |
Thermal correction to Gibbs Free Energy | 0.168733 | Eh |
Sum of electronic and zero-point Energies | -1179.637190 | Eh |
Sum of electronic and thermal Energies | -1179.618206 | Eh |
Sum of electronic and thermal Enthalpies | -1179.617261 | Eh |
Sum of electronic and thermal Free Energies | -1179.685294 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.5377 | 4.7292 | -0.8258 | 8.1110 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.2928 | -245.0576 | -192.9371 | -16.8985 | -12.9809 | -65.1174 |