Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Gemifloxacin by Density Functional Theory

Table 2

Calculated parameters using TDDFT/B3LYP/6-31G(d,p) for gemifloxacin.

Excitation	CI expansion coefficient	Wavelength (nm)		Oscillator strength (𝑓)	Energy (eV)
		Calculated	Experimental
Excited state 1		325.93	342	0.3149	3.8040
102 → 103	0.63798
102 → 104	0.14530
Excited state 2		309.18		0.0090	4.0101
99 → 103	0.65753
100 → 103	−0.12556
Excited state 3		295.49	270	0.0394	4.1959
100 → 103	−0.29490
101 → 103	0.31447
102 → 104	0.50647