5.4. Computational details
A model of R-limonene was built in GaussView 5.0. A conformational
search using the BEST algorithm with the universal
forcefield was performed using DISCOVERY Studio (Accelrys, 2009)
[25]. DFT calculations were performed with Gaussian09 RevA.02
[26] on various levels of theory for geometry optimization, energy
calculations, and spectroscopic properties. The ten lowest in energy
excitation wavelengths and corresponding dipolar and rotatory
strengths were calculated. Energies were obtained at 298.15 K and
1 atm of pressure. The lowest energy conformer was taken as