Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate

Table 1

Energies B3LYP/6-31G(d,p) of the different conformations of the title compound.

Conformer	𝐸 (au)	Δ𝐸 (kcal/mol)	Dipole (debye)
Conformer 1	−1322.05349	0.0	1.5
Conformer 2	−1322.05323	0.2	3.9