Transcription of Exercise:) UVspectrum)of)acrolein)
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Example: biology
Exercise:) UVspectrum)of)acrolein)
exercise : UV spectrum of acrolein acrolein = 2- propenal (H2C=CH- HC=O) 1. Construct the molecule using Molden a. Use the molecular editor b. Save in Gaussian cartesian format source /home/ippoliti/PROGRAMS/ molden 2. Optimize the molecular structure (keyword opt) with Gaussian using the methods (keywords, used in addition to other keywords) a. HF/cc-pVDZ b. B3 LYP/cc-pVDZ c. Check the optimization convergence with Molden or directly in the output file d. Verify that the optimization reached a minimum on the potential energy surface by performing a vibrational analysis at the optimized geometry.
Exercise:) UVspectrum)of)acrolein)! Acrolein!=2,propenal(H 2C=CH,HC=O)! 1. Constructthe!molecule!using!Molden!! a. Use!the!molecular!editor! ! b. Save!in!Gaussian!cartesian!format!
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