Computational Chemistry Lab

Mini-Lab Outline

You are going to use gaussview and gaussian to carry out a calculation on the NH₃ molecule. The first thing to do is find the gaussview icon on the computers desktop and to click to start gaussview. Then follow the instrucitons for each step below!

You will then be able to apply the same process to the assignment molecule.

• creating a molecule
• what is an optimisation?
• running an optimisation
• looking at the output
• viewing the optimisation process
• vibrational analysis theory
• animating molecular vibrations
• atomic charges
• molecular orbitals

Now it is time to apply what you have learned studying NH₃ to your assignment molecule.

Important I am very strict about reporting results to the right number of significant figures!

The computers in KK216-218 and in rm LAB109 have gaussview installed, you can use them when-ever they are free, you do not need to complete the assignment molecule right now.