I have been performing several IRC calculation for multiple TS on g16 and I obtain bond lenght values and Energy values in order to plot a 2D PES. Can I also obtain bond angle values from that calculus in order to plot a 3D PES? Or do I need to perform another calculation with my TS structures?
Thanks.
Hello Rene
Look at this : http://gaussian.com/irc/
read about the keyword "Report[=item ]"
Pansy
Mr. Sánchez-Alonso,
You can obtrain the data using GaussView. There is needed to open the output file and to obtain the geometry parameters per computational step.
You can view the output file in Gaussview, go to results and click the IRC you will get the energy plot. To get the structural parameters like bond length and bond angle you need to measure for each and every step in your cycle.
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