Journal of Spectroscopy / 2013 / Article / Tab 14

Research Article

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.

ParametersB3LYP/6-31G**
OAAAA

Zero-point energy93.0605693.14966
Rotational constants1.399423.44405
1.143840.56752
0.631930.48875
Entropy
 Total99.24397.126
 Translational40.96740.967
 Rotational30.14230.199
 Vibrational28.13425.960
 Dipole moment2.41813.5822
 Nuclear repulsion energy592.968293573.992628