Compound 2-Nitrophenol 27.86 83.32 4.712 2,4-Nitrophenol 35.65 78.73 5.236 2,4,6-Nitrophenol 43.25   85.18   5.549

Table 9: Thermodynamic properties at different temperatures on the B3LYP/6- 311+G(d,p) level for Nitrophenols.