Determination of geometrical, spectroscopic, thermal and nonlinear optical parameters of (+)-Varitriol by DFT/ab initio calculations

- Computational studies on (+)-Varitriol have been carried out using ab initio and DFT methods.
- Vibrational frequencies obtained from B3LYP method are in good agreement with the experiment.
- The complete assignments are performed on the basis of the potential energy distribution (PED).
- Thermodynamic and nonlinear optical properties have been calculated and reported.
- Effect of temperature on various thermodynamic properties have been calculated and reported.