By carrying out the frequency calculations for an organic compound and its Cd complex at DFT/b3lyp/lanl2dz level of theory, the resulted values of the rotational and vibrational energies are the same and have the value of 0.889 kcal mol-1 for the two molecules.
I have read that this value is related to 1.5 RT.
Yes rotational and translational energy will be same but not vibrational energy.
Thank you, Dr. Debasish Mandal for your answer, but, can you give me an explanation.
Thank you, Dr. Dr. Ajeet Ajeet for your answer, but, can you give me an explanation
No, neither vibrational nor rotational energy can not be the same. You added a metal ion that means you changed the chemical ebvironment and the mass of complex. The metal ion intractwith the organic part and affect the forces between its atoms and the strength of the chemical bonds.
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