Title: | 2b |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1826 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 10 H 9 Cu 1 N 2 O 4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
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: | -993.182776456 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3811 | 17.8761 | -2.0078 | 18.1454 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-109.2848 | -101.4793 | -108.1022 | 15.1815 | 3.7611 | 6.8050 |
Energy | Value | Units |
---|---|---|
SCF Done: | -993.182776456 | Eh |
Zero-point correction | 0.182083 | Eh |
Thermal correction to Energy | 0.197749 | Eh |
Thermal correction to Enthalpy | 0.198693 | Eh |
Thermal correction to Gibbs Free Energy | 0.138083 | Eh |
Sum of electronic and zero-point Energies | -993.000693 | Eh |
Sum of electronic and thermal Energies | -992.985027 | Eh |
Sum of electronic and thermal Enthalpies | -992.984083 | Eh |
Sum of electronic and thermal Free Energies | -993.044693 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.1096 | 17.6902 | -0.9597 | 17.8413 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-108.6044 | -100.2828 | -108.9573 | 14.8271 | 4.9993 | 2.7937 |