Abstract

Geometry Optimization Vibrational Analysis QTAIM Analysis of Isoalantolactone by using Ab-initio Technique

Raj Kumar Singh Yadav1*, Hriday Narayan Mishra2, V.K.Singh3, Yogendra Singh4, Gaurav Mishra2, Apoorva Dwivedi5, S.N.Tiwari3, Vijay Narayan Mishra6 and Anoop Kumar Pandey2

1* Dr. S. P. M. Govt. P G College Bhadohi UP, INDIA. 2Sri Sigheshswari Inter College Tetari bazaar Siddharth Nager 3K S Saket P G College Ayodhya 4Ratan Sen Inter College Bansi Siddharthnager 5 Seth Vishambhar Nath institute of Engineering and Technology, Barabanki, INDIA. 6S.R.M.G.P.C. Lucknow, INDIA.

ABSTRACT

In present communication geometry of Isoalantolactone is optimized without any symmetric constrain by using HF/6-311G (d, p) method. The non bonding interaction in title molecule by using QTAIM analysis. The vibrational analysis of title molecule is calculated by using same level theory. On basis on vibrational analysis we have calculated slandered thermodynamical parameters with varying temperature in between 100K-600K by using HF/6-31G(d) method.

Keywords :Isoalantolactone, HF, QTAIM.

map1 map2 map3