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.

Atoms^a	OAA	AA
C1	−0.2176	−0.2053
C2	0.3724	−0.1746
C3	−0.3284	−0.2801
C4	−0.1952	0.3443
C5	−0.2720	−0.3289
C6	−0.1806	−0.1748
C7	0.8091	0.8139
O8	−0.5861	−0.6102
O9	−0.7295	−0.7217
H10	0.5047	0.5050
O11 (H11)	−0.4921	0.2634
C12 (H12)	−0.3307	0.2544
H13 (O13)	0.2070	−0.5119
H14 (C14)	0.2390	−0.3300
H15	0.2070	0.2090
H16	0.2443	0.2352
H17	0.2426	0.2090
H18	0.2439	0.2449
H19	0.2621	0.2585

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