. Author manuscript; available in PMC: 2008 Sep 18.

Published in final edited form as: J Chem Theory Comput. 2007;3(6):1927–1946. doi: 10.1021/ct700100a

Table 7.

Dipole moments for alcohols in the trans-conformation

Alcohol	µ (C22)	µ (Drude)	µ (exp)	µ (QM)	Δµ (C22), %	Δµ (Drude), %
MeOH	2.38	1.83	1.70	1.72	40	8
EtOH	2.36	1.81	1.71	1.63	38	6
2-PrOH	2.43	1.87	1.58	1.73	54	18
2-BuOH	2.42	1.79	…	1.76	38	2
1-PrOH	2.35	1.82	1.55	1.54	52	17
1-BuOH	2.36	1.80	1.66	1.60	42	8
Average	n/a	n/a	n/a	n/a	44	10

Units in Debye. QM dipole moments at the MP2(fc)/aug-cc-pVQZ// MP2(fc)/6-31G(d) level. Percent differences with respect to the experimental data. Experimental data from ⁸⁷.