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

Table 9

Atomic charges for optimized geometry of O-Anisic acid (OAA) and Anisic acid (AA) obtained by B3LYP/6-31G** density functional calculations.

Atoms^a	Mulliken
	OAA	AA
C1	0.0018	0.0373
C2	0.3297	−0.1002
C3	−0.1368	−0.1219
C4	−0.0836	0.3612
C5	−0.0943	−0.1394
C6	−0.1061	−0.1118
C7	0.5570	0.5445
O8	−0.4650	−0.4848
O9	−0.5104	−0.5064
H10	0.3198	0.3217
O11 (H11)	−0.4841	0.1203
C12 (H12)	−0.0837	0.1021
H13 (O13)	0.1064	−0.5111
H14 (C14)	0.1352	−0.0831
H15	0.1211	0.1099
H16	0.0913	0.1302
H17	0.0929	0.1246
H18	0.0886	0.0913
H19	0.1200	0.1155

aThe atoms indicated in the parenthesis belong to AA.