Welcome to the CAChe Molecular Modeling Tutorials

Department of Chemistry

University of Pittsburgh at Johnstown

Home
Getting Started
The Basics of CAChe
The User Interface
Simple Molecules
Inorganic Molecules & Ions
Organic Molecules
The Fragment Library
Viewing & Manipulating
Computing Properties
Optimizing Geometry
Molecular Orbitals
Spectral Properties
Predicting Reactivity
Energy Maps
General Chemistry
Ferrocene

Spectral Properties -- Getting Started

Task: Optimize the geometry of nitrocyclopentadiene () using MOPAC (PM5)

Time: 2 minutes

The first step in generating spectral properties  for a molecule requires that we optimize the geometry. If necessary, review the tutorial on Geometry Optimization before getting started.

We built this molecule in the Fragment Library tutorial.

  1. Open the file:  File|Open "nitrocyclo".
  2. If you already optimized the geometry
    1. Make sure you save the file: File|Save As "nitrocyclo-PM5"
    2. Skip ahead to generate & tabulate the spectrum
  3. If you haven't optimized the file, do so using MOPAC
    1. Select Experiment|New  
    2. Select:
      1. Property of: Chemical Sample
      2. Property: optimized geometry
      3. Using: PM5 geometry
      4. Click Start.
  4. Save the file: File|Save As "nitrocyclo-PM5"

Now that we have the electronic information from the MOPAC calculations, we can generate the UV-Visible spectrum.