WebMO help for CHEM3625 rev2

If you wish to use the structure obtained from the

Info iconThis preview shows page 1. Sign up to view the full content.

View Full Document Right Arrow Icon
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: e structure, rotational constants, etc. The most important piece of information here for us is the RAM1 energy, which is the ∆! H° of the optimized structure normalized for one molecule and given in units of hartrees – you will need to convert this to kcal/mol. I prefer the converter located at http://www.colby.edu/chemistry/PChem/Hartree.html. This is the value that you will use to answer questions from the handout and as part of the Bomb Calorimetry lab report. If you wish to use the structure obtained from the optimization in a new job, you may click the “New Job Using This Geometry” button below the molecule viewer to export the structure to a new job build window where you can start a new job. For problems that require UFF optimization Follow the basic procedure as described above for AM1. Be sure to use the “Comprehensive – Mechanics” routine to clean up your structure. Proceed to the “Configure Gaussian Job Options” page as before. Name your job, and under the “Theory” drop ­down list choose “UFF Mechanics”. Be sure that the “Calculation” drop ­down shows “Geometry Optimization” as before. Check your charge and multiplicity to be sure they are correct and submit the job. Monitor job progress just as you did with the AM1 optimizations. Once the job is complete, you may view the output just as you did before. The strain energy of the structure is reported as “UFF Energy” and is given in kcal/mol (here there is no need to convert units as was the case with the AM1 optimization). For problem #4 on the Modeling Exercises han...
View Full Document

Ask a homework question - tutors are online