Chemistry 324 - Spring 2008

When you generate a list of models, e.g., conformers, there are two ways to get information about them. One is tedious, but obvious. The other is very fast, but relies on obscure buttons.

Tedious & (perhaps) obvious

The obvious part: whenever you examine any model, you can always get its energy by selecting Display: Properties and you can always get the value of a dihedral angle by selecting Geometry: Measure dihedral (there is also a blue button you can use) and selecting 4 atoms.

The tedious part: you will have to repeat this for each molecule in your list. In addition, each energy and each angle will have to be written on a piece of paper and then (yawn) typed into Excel.

Very fast (uses obscure buttons)

First, select Display: Spreadsheet. To add relative energies, select the molecule that you think/know has the lowest energy, click the top of a blank column in the sheet, click Add…, and click rel. E (and kcal/mol). This adds a column of energy data to your sheet.

Second, use Geometry: Measure dihedral (or the blue button) to get the value of the dihedral angle that interests you. When this value is displayed, a little red-&-yellow “P” button will appear next to the value in the lower right-hand corner of the window. Click the “P”. This adds a column of dihedral data to your sheet.

Third, and the best part, click-drag in the sheet to select the data you want (you probably will need to drag the edges of the spreadsheet window to make it larger). Select Edit: Copy and then paste the data into Excel.