Difference between revisions of "Computational Chemistry II"

Revision as of 23:54, 12 March 2019

These are additional computational activities...

Calculation

optimize and vibrational frequency

3.8088e-4 H = 1 kJ/mol

Calculation

optimize energy first using B#LYP/6-31G(d)

then do NMR calculation using optimized geometry

view NMR setting TMS shift to 0.0.

13C NMR

1H NMR

alt text

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