Friends, I am using Gaussian 09 to calculate Bond dissociation energy (BDE). How to view the entropy of this molecule after optimizing its molecular structure
Open your freq output with bloc-notes; all terms were found at the bottom of the file. (Must be checked imaginary freq)
For more Thermochemistry detail, read the following file:
https://gaussian.com/wp-content/uploads/dl/thermo.pdf
NOTE: Some results you can extracted or visualized by gausview (as freq or uv-vis spectra, path scan, homo-lumo, density......) and the rest of results from output (read with bloc-notes).
If possible, answer these questions:
- How do I specify the position of a radical in the furane molecule (alpha C or beta C) in the Gaussian 09 input file?
- When we calculate the bond dissociation enthalpy (deltaH) of the bicycle molecule as 2,2' bifurane, is it correct to use the ground or transition state of this molecule as reactant?
- Is it necessary to reoptimize the product radical, or is SP sufficient?
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