FTIR, FT-Raman Spectra, First-Order Hyperpolarizability, HOMO-LUMO, NBO, and Mulliken Charge Analyses of p-Chlorofluorobenzene

The FTIR and FT-Raman spectra of p-chlorofluorobenzene (P-CFB) have been recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP and ab initio Hartree Fock (HF) method with 6-311++G(d,p) basis set. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibration were assigned on the basis of potential energy distribution (TED) of the vibrational modes calculated with scaled quantum mechanical (SQM) method. The optimized structure of the title compound was interpreted and compared with the reported experimental values. The calculated HOMO-LUMO energy gap reveals that the charge transfer occurs within the molecule. Thermodynamic properties like entropy, thermal energy, zero point vibrational energy have been calculated for the molecule.