Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Table 14

Theoretically computed energies (a.u.), zero-point vibrational energies (kcal mol⁻¹), rotational constants (GHz), entropies (cal mol⁻¹ K⁻¹), nuclear repulsion energy (Hartrees), and dipole moment (Debye) for OAA and AA.

Parameters	B3LYP/6-31G**
	OAA	AA
Zero-point energy	93.06056	93.14966
Rotational constants	1.39942	3.44405
	1.14384	0.56752
	0.63193	0.48875
Entropy
Total	99.243	97.126
Translational	40.967	40.967
Rotational	30.142	30.199
Vibrational	28.134	25.960
Dipole moment	2.4181	3.5822
Nuclear repulsion energy	592.968293	573.992628