Table 2.

The dipole moments and some other structural parameters of individual L-FF and D-FF molecules calculated by PM3 method.

Molecule	Dx, Debye	Dy, Debye	Dz, Debye	Dtot, Debye	Van der Waals Volume, Å3	Polarization, C/m2	Total Energy, a.u.	RMS Gradient, a.u./Å
L-FF	11.645	1.115	0.899	11.733	291.919	0.134	−133.959	~0.06
D-FF	−11.630	1.052	1.113	11.730	291.977	0.134	−133.959	~0.07