Theoretical and experimental calculations, Mulliken charges and thermodynamic properties of 4-chloro-2-nitroanisole.

The FT-IR and FT-Raman spectra of 4-chloro-2-nitroanisole were recorded and analyzed. The vibrational wavenumbers were examined theoretically with the aid of the GAUSSIAN 09 package of programs using the B3LYP/6-311G(d,p) and 6-311++G(d,p) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in IR and Raman spectroscopy of the studied molecule.