Title: | 2d |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1811 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 10 H 9 Cu 1 N 2 O 5 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 4 |
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: | -1068.47036374 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0206 | 28.7660 | 1.7809 | 28.8918 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-139.6073 | -107.1898 | -117.1157 | 7.6306 | 3.3974 | -14.6029 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1068.47036374 | Eh |
Zero-point correction | 0.181862 | Eh |
Thermal correction to Energy | 0.199438 | Eh |
Thermal correction to Enthalpy | 0.200382 | Eh |
Thermal correction to Gibbs Free Energy | 0.134633 | Eh |
Sum of electronic and zero-point Energies | -1068.288502 | Eh |
Sum of electronic and thermal Energies | -1068.270926 | Eh |
Sum of electronic and thermal Enthalpies | -1068.269982 | Eh |
Sum of electronic and thermal Free Energies | -1068.335731 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2842 | 29.6531 | 0.5344 | 29.7457 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-128.8056 | -114.3888 | -120.8893 | 4.0601 | 1.8330 | -3.9705 |