ChemInform Abstract: Calculation of Infrared and Vibrational Circular Dichroism Intensities via Nuclear Electromagnetic Shieldings

Infrared and vibrational circular dichroism intensities have been evaluated theoretically for trans-(1S,2S)-dideuteriooxirane, trans-(1S,2S)-dideuteriocyclopropane, (S)-propylene oxide, and trans-(1R,2R)-dimethylcyclopropane molecules, via electric and electromagnetic nuclear shielding tensors determined by random-phase approximation within the framework of 6-31 g, 6-31 g ** , 6-31 gext, an d6-31 gpol Gaussian basis sets