Updating your wiki with key information on BH3

Now it is time to record key information in your wiki

What do we expect to see for each (higher level) molecule you compute?

  • Look here for an example of the format and type of information you should present.
  • as a summary you should have (more details below):
    • a title identifying the molecule
    • identify the method and basis set you have used
    • add an image of the summary table produced by gaussview
    • include the "Item" table (in pre tags) from your optimisation *.log file
    • a link to your frequency *.log file
    • include the "Low frequencies" lines from the log file (in pre tags) from your frequency *.log file
    • a jmol image from your frequency file
  • Take a snapshot of the summary table and include this information in your wiki. Do not waste time making up a table! It is far more important that you spend time thinking about your results than in making a pretty table.
  • Use the wiki resources page to learn how to insert the image
  • You can also use the "edit" button on the "test" page to see how the wiki is created (do not change the actual wiki page!!)
  • Include the "Item" table. Do not waste time making up your own table just cut-and-paste from the log file into your wiki, enclose this material with the <pre> and </pre> tags as this will retain the formatting.
  • Link to your completed BH3 frequency *.log file, you will loose marks if this file is not present. Again use the wiki resources page to learn how to link to a log file.
  • What if you cannot find the *.log file? If you have it open in gaussview it is there! It is just that when you look for it in your folder, silly microsoft is not giving the .log extension. The log file on windows machines is often a TXT file and the filename is in block capitals, it is fairly easy to spot! So find the file you think is the log file (in your folder) and double click on it, it should open in a text editor and look exactly like the file that opens when you click on "view file" in gaussview. You are actually looking at the same file! You are using two different applications to view the same file.
  • Include the Low frequencies. Just cut-and-paste from the log file into your wiki, enclose this material with the <pre> and </pre> tags as this will retain the formatting.
  • Add a Jmol dynamic image Again use the wiki resources page to learn how to insert the jmol. Be sure to back-up your wiki first!
  • If you have problems don't run in circles, ask a friend or a demonstrator to help you! (That is why they are there)

Include additional specific information from your BH3 molecule

  • Include a table listing the vibrations,their intensity and symmetry in your wiki. Careful with the accuracy of your numbers, check the accuracy page! Indicate in your table if a vibration is IR active or not and describe what kind of vibration it is.
  • Take a snap-shot of the spectrum and include it in your wiki.
  • In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.
  • Here is an example of my progressing wiki page.
  • When you are ready move onto the next step
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