Abstract The geometries, electrostatic potential, Mulliken charge analysis, Natural Bond Orbital analysis and polarizabilities of propyl-para-hydroxybenzoate were calculated using B3LYP functional with 6-311++G(d,p) basis set. The calculated geometries are well matched with the experimental values. The Mullliken atomic charge analysis shows that the eventual charges are contained in the molecule. The NBO analysis explains the intramolecular charge transfer in the PHB molecule. The bonding features of the molecule were analyzed with the aid of Hirshfeld surface analysis. The frontier molecular orbital analysis showed the charge transfer obtained within the molecule. The calculated hyperpolarizability of the PHB molecule was 6.977E −30 esu and it was 8.9 times that of standard urea molecule.

中文翻译：

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用于光电应用的对羟基苯甲酸丙酯 (PHB) 的密度泛函理论计算和 Hirshfeld 表面分析

摘要 利用B3LYP泛函和6-311++G(d,p)基组计算了对羟基苯甲酸丙酯的几何结构、静电势、Mulliken电荷分析、自然键轨道分析和极化率。计算的几​​何形状与实验值很好地匹配。马利肯原子电荷分析表明，最终的电荷包含在分子中。NBO 分析解释了 PHB 分子中的分子内电荷转移。借助 Hirshfeld 表面分析分析了分子的键合特征。前沿分子轨道分析显示了分子内获得的电荷转移。PHB分子的计算超极化率为6.977E -30 esu，是标准尿素分子的8.9倍。