Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Table 6

Calculated values of polarization density (P), average electric field (E), electric susceptibility (), refractive index (), dielectric constant (), magnitude of the displacement (D), and molar refractivity (MR) of Rubescin E molecule obtained at the RHF, B3LYP, and B3PW91 levels with the 6-311++G(d,p) basis set.

Parameters	RHF		B3LYP		B3PW91
	Gas	Chloroform	Gas	Chloroform	Gas	Chloroform
E (V.m^−1) 10^9	3.3873	3.5365	2.9597	3.0078	2.9386	2.9924
P (C.m^−2)10^−2	8.3339	10.7944	7.5778	8.6086	8.3117	7.9130
	2.7787	3.4473	2.8916	3.2324	3.1945	2.9865
10^−11	3.3458	3.9377	3.4457	3.7475	3.7139	3.5297
η	1.9439	2.1089	1.9727	2.0573	2.0480	1.9966
D (C.m^−2)10^−2	0.1133	0.1393	0.1020	0.1127	0.1091	0.1056
MR (esu.mol^−1)	120.3345	151.5366	132.8875	169.8866	131.5351	168.2585