Electronic structures and magnetic properties on nitride mixed metal cluster within fullerene cage of Sc x Y 3−x N@C 80 (CF 3 ) n at n=0, 2 and 8 were studied for controlling spin gate in the nuclear magnetic resonance quantum computer. Addition of trifluoromethyl groups on the fullerene carbon cage encapsulated with nitride mixed metal cluster provided influence of optical properties at excited state and magnetic parameters of chemical shift in 45 Sc, 89 Y, 14 N, 19 F and 13 C-NMR. The chemical shift was originated in magnetic interaction of nuclear quadruple interaction based on asymmetry of electron field graduation and asymmetrical parameters with a bias value of electrostatic potential and electron density distribution of spd-hybrid orbital by inductive effect.