Awais Iqbal

In gaussian, all the parameters you can get using opt+freq in job type with DFT method in gaussian. Then, Open the .log file and read the optimized parameters and thermodynamic entities you will get in Thermochemistry in the same file.

Sir i read one paper and apply gaussian software dft calculation on this paper .job type i select opt+freq i get results but results properties values are not same the papers value.dipole moment value different also very large.s anyone kindly suggestions to me how i do to get same results

Dear Awais,

do you have repeated the same methodology presented in the mentioned paper? Do you heve used the same basis set? The choice of some parameters could be the reason of difference between your results and the paper’s results. However, you can find various methodologies can be applied to calculate different properties in the gaussian web site. for example, the opt+freq is used to calculate some properties listed by you (thermodynamics).

Sir i apply only those bases set which appear in the paper.i not know i do right or wrong because i am math student.i learn to computational tools to get electronic properties of drugs molecules.sir i mention here drugs(picoplatin or cisplatin) kindly tell me which bases set is best for these drugs?

Dear Awais,

you can use LANL2DZ for platinum atoms and 6-311++g(2d,2p) For no metallic atoms.

Thanks sir