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 4

Theoretically computed energies, zero-point vibrational energies, entropies and dipole moment for the title compound.

Thermodynamic parameter	HF		BLYP		B3LYP
	6-31G(d)	6-31G(d,p)	6-31G(d)	6-31G(d,p)	6-31G(d)	6-31G(d,p)
Total energy (a.u.)	−1316.1201	−1316.1634	−1321.6722	−1321.6975	−1322.0277	−1322.0532
Zero-point vibrational energy (kcal/mol)	206.307	205.270	184.792	184.321	191.332	190.656
Entropy (cal/mol K)
Total	130.140	130.324	138.036	130.906	135.418	128.758
Translational	42.862	42.862	42.862	42.862	42.862	42.862
Rotational	33.707	33.705	33.821	33.775	33.757	33.725
Vibrational	53.571	53.758	61.353	54.269	58.799	52.170
Dipole moment (D)	4.4	4.4	3.8	3.7	4.0	3.9