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Energy |
Determine total energy (Hartree-Fock, DFT, MP2), heat of formation
(semi-empirical) or strain energy (molecular mechanics). |
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Equilibrium Geometry |
Determine equilibrium geometry. |
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Transition State Geometry |
Determine transition-state geometry. |
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Calculate and Plot
IR Spectra |
Calculate and plot normal-mode 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. |
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Calculate and Plot NMR Chemical Shifts |
Chemical shifts from B3LYP & EDF2 models. |
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Energy Profile |
Scan one or more geometrical coordinates. Useful to locate a transition
state along a reaction coordinate and to analyze conformational energy
changes. |
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Equilibrium Conformer |
Search conformational space to determine the global minimum. |
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