中文摘要：

本文采用密度泛函理论（DFT)方法研究了槲皮素分子的平衡几何构型和振动光谱。在B3LYP水平上，以6-311++G'为基组计算了其平衡构型下的谐振动力场、振动频率和振动强度。使用WUson的GF矩阵方法对其进行了简正坐标分析,依据所得的势能分布（PEDS)对槲皮素分子的振动基频进行了合理的理论归属。

英文摘要：

In the present study,equilibrium geometry and vibrational spectra of quercetin were studied using density functional theo-ry.On the basis of optimized structure,the harmonic fields,vibrational frequencies and infrared intensities were calculated at B3LYP level with6-311++G**basis sets.A normal coordinate analysis was carried out using GF matrix method developed by Wilson.The assignment of fundamental vibrations for quercetin molecule was obtained according to the potential energy distributions(PEDs).