Journal of Spectroscopy / 2013 / Article / Tab 10

Research Article

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

Table 10

Natural atomic charges of O-Anisic acid (OAA) and Anisic acid (AA) calculations performed at the B3LYP/6-31G** level of theory.

Atomsa OAA AA

C1
C20.3724
C3
C4
C5
C6
C70.80910.8139
O8
O9
H100.50470.5050
O11 (H11) 0.2634
C12 (H12) 0.2544
H13 (O13)0.2070
H14 (C14) 0.2390
H150.20700.2090
H160.24430.2352
H170.24260.2090
H180.24390.2449
H190.26210.2585

The atoms indicated in the parenthesis belong to AA.
For numbering of atoms refer to Figures 1(a) and 1(b).