Journal of Spectroscopy / 2013 / Article / Tab 9

Research Article

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.

AtomsaMulliken
OAAAA

C10.00180.0373
C20.3297
C3
C4
C5
C6
C70.55700.5445
O8
O9
H100.31980.3217
O11 (H11) 0.1203
C12 (H12) 0.1021
H13 (O13)0.1064
H14 (C14) 0.1352
H150.12110.1099
H160.09130.1302
H170.09290.1246
H180.08860.0913
H190.12000.1155

The atoms indicated in the parenthesis belong to AA.