. 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 3.

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

	RESP	RESP-ind	RESP-perm	QM
		Charges/a.u.
C	−0.0254	−0.2148	−0.0723
H	0.0085	0.0716	0.0241
	Permanent Dipole Moments/a.u.
C–H			−0.0201
C–C			0.0645
H–C			−0.0787
		RRMS
	0.9939	0.8808	0.3490
	Dipole Moments/Debye
μ	0.0000	0.0000	0.0000	0.0000
	Quadrupole Moments/Debye Angstroms
Q_xx	0.0403	0.0457	−0.5761	−0.5050
Q_yy	−0.0201	−0.0229	0.2881	0.2525
Q_zz	−0.0201	−0.0229	0.2880	0.2524

See Table 1 for notation.