Journal of Spectroscopy

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

Table 3

Calculated values of polarizability and hyperpolarizability using DFT/6-31G(d,p) for gemifloxacin.
S. noPolarizability parametersValue (e.s.u)Hyperpolarizability parametersValue (e.s.u)
1 𝛼 𝑥 𝑥 155.517 𝛽 𝑥 𝑥 𝑥 588.2079
2 𝛼 𝑥 𝑦 7.2473627, 𝛽 𝑥 𝑥 𝑦 157.9636
3 𝛼 𝑦 𝑦 239.2203429 𝛽 𝑥 𝑦 𝑦 38.9723
4 𝛼 𝑦 𝑧 −13.711457 𝛽 𝑦 𝑦 𝑦 26.2387
5 𝛼 𝑧 𝑧 140.0071631 𝛽 𝑧 𝑧 𝑧 0.8472
6 𝛼 𝑧 𝑥 −4.3056718 𝛽 𝑥 𝑥 𝑧 −1.4496
7 𝐴 122.9957 𝛽 𝑥 𝑧 𝑧 24.0212
8 𝛽 𝑦 𝑧 𝑧 7.9028
9 𝛽 𝑦 𝑦 𝑧 9.3606
10 𝛽 𝑥 𝑦 𝑧 8.7427
11 𝛽 t o t a l 94.3118