



Equilibrium Conformer 
Search conformational space to determine the global minimum. 

Energy 
Determine total energy (HartreeFock, DFT, MP2), heat of formation
(semiempirical) or strain energy (molecular mechanics). 




Equilibrium Geometry 
Determine equilibrium geometry. 




Transition State Geometry 
Determine transitionstate geometry. 




Calculate and Plot
IR Spectra 
Calculate and plot normalmode vibrational frequencies. Useful not
only for calculation of vibrational spectra but also to establish
whether or not a geometry corresponds to an energy minimum or to a
transition state. 




Calculate and Plot NMR Chemical Shifts 
Chemical shifts from B3LYP & EDF2 models. 




Energy Profile 
Scan one or more geometrical coordinates. Useful to locate a transition
state along a reaction coordinate and to analyze conformational energy
changes. 


