Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

The Fourier transform infrared and Raman spectra of HPAEBD are recorded in solid phase, the harmonic vibrational frequencies, infrared intensities, Raman activities, bond length, bond angle are calculated by HF and DFT methods by using 6-31G(d,p)basis set. The observed and calculated frequencies showed very good agreement with experimental values. HOMO and LUMO energies are calculated that these energies show charge transfer occurs within the molecule. Thermodynamic properties were calculated.