DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene

Table 6

Energy values along with some thermodynamic corrections at DFT/B3LYP/6-311G++ in different phases.

Properties	Gas	Water	DMSO	Acetonitrile	Ethanol
EHOMO (eV)	−0.19715	−0.20095	−0.20072	−0.20041	−0.20057
ELUMO (eV)	−0.07785	−0.09098	−0.09032	−0.0896	−0.08996
ΔE (eV)	−0.1193	−0.10997	−0.1104	−0.11081	−0.11061
Zero-point correction	0.266224	0.264403	0.264484	0.264581	0.264561
Ecorr	0.281187	0.279508	0.279587	0.279678	0.279646
Hcorr	0.282131	0.280453	0.280531	0.280622	0.28059
Gcorr	0.222618	0.218992	0.219721	0.219767	0.220029
Eelectronic + E0	−706.3033	−706.3209	−706.3199	−706.31906	−706.3195
Eelectronic + Ethermal	706.2883	−706.3058	−706.3048	−706.3039	−706.3044
Helectronic + Hthermal	−706.2874	−706.3048	−706.3038	−706.3030	−706.3034
Gelectronic + Gthermal	−706.3469	−706.3663	−706.3646	−706.3638	−706.3640