TD-DFT/B3LYP/ 6-311G++(d,p) 2-Nitrophenol 2,6-Nitrophenol 2,4,6-Nitrophenol
Etotal (Hartree) 512.10 534.23 568.59
EHOMO (eV) 7.447 7.809 8.363
ELUMO (eV) 2.683 3.680 4.296
ΔEHOMO-LUMO gap (eV) 4.763 4.129 4.067
EHOMO-1 (eV) 7.856 8.133 8.865
ELUMO+1 (eV) 1.329 3.001 3.910
DEHOMO-1-LUMO+1 gap (eV) 6.527 5.132 4.955
Chemical hardness (h) 2.381 2.064 2.033
Electronegativity (c) 2.632 2.985 3.315
Chemical potential (µ) -5.065 -5.744 -6.329
Chemical softness(S) 0.419 0.484 0.491
Electrophilicity index (ω) 5.387 7.476 9.851
Dipole moment 5.065 4.896 1.837
Table 6: Calculated energy values, chemical hardness, electro negativity, Chemical potential and Electrophilicity index of 2,4,6-Nitrophenol in Gas phase from UV-Visible.