I have theoretical IR values (i.e. frequency vs. epsilon or intensity) from Gaussian 03 computational software. I have seen in many journals (for example, the Journal of Spectrochimica) that they are plotting theoretical IR values in transmission or absorbance vs. frequency and comparing them with experimental IR values. How do you convert this value?
To transform the IR intensity measured in epsilon you need to provide the normalization procedure, i.e. you need to present calculated epsilon values in percentages. To do it you need to found the epsilon max. in all region and to divide all epsilon values by epsilon max. Resulting you have "absorbance vs. frequency" spectrum in which the epsilon values recalculated into the relstive absorbance.
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