. Author manuscript; available in PMC: 2023 Jun 15.

Published in final edited form as: J Chem Theory Comput. 2022 May 10;18(6):3654–3670. doi: 10.1021/acs.jctc.2c00230

Table 2.

Parameterization Results, RRMS, and Molecular Dipole/Quadrupole Moments of Methanol Fitted with Three Electrostatic Models^a

	RESP	RESP-ind	RESP-perm	QM
	Charges/a.u.
C	0.1609	0.1008	−0.0763
H (methyl)	0.0194	0.0770	0.1105
O	−0.6002	−0.8841	−1.0075
H (hydroxyl)	0.3812	0.5524	0.7524
	Permanent Dipole Moments/a.u.
C–H (methyl)			−0.0141
H (methyl)–C			−0.0068
C–O			0.0158
O–C			0.1071
O–H (hydroxyl)			−0.2268
H (hydroxyl)–O			0.0973
	RRMS
	0.2519	0.1298	0.0801
	Dipole Moments/Debye
μ	1.9558	1.7563	1.6786	1.6873
	Quadrupole Moments/Debye Angstroms
Q_xx	2.2197	2.5574	2.6684	2.6984
Q_yy	−0.7640	−0.7275	−0.6935	−0.8281
Q_zz	−1.4557	−1.8299	−1.9749	−1.8703

See Table 1 for notation.