After completing all these steps you should be able to create a simple molecule, optimise its electronic and nuclear structure and then record key information.
Carrying out the calculations is only one part of computational chemistry, just as important is using and interpreting your results
Complete the table you have created in your wiki for the distances and angles of BH3, BBr3, and GaBr3. Compare and contrast the data you have obtained. Your analysis should be 2-3 paragraphs long. Some leading questions you should consider are:
What difference does changing the ligand have?
How are H and Br similar, how are they different?
What difference does changing the central element make?
How are B and Ga similar, how are they different?
In addition answer the following in your questions on your wiki (your reply should be 2-3 paragraphs in length)
What is a bond?
How much energy is there in a strong, medium and weak bond? Give examples of each type of bond (strong, medium and weak)
In some structures gaussview does not draw in the bonds where we expect, why does this NOT mean there is no bond?
After completing all these steps you should be able to create a simple molecule, optimise its electronic and nuclear structure and then record key information.
Important! From this point I won't explicitly ask you to check your results by presenting a "summary" section and the "Item" table. I won't be directing you to add a link to your final file and to add a Jmol image to your wiki. You should do this automatically without me having to ask for it.
Now you are ready to compute the IR spectrum and to look at the orbitals from a calculation.
