I want information on bond dissociation energy, bond order, bond strain.
Hello! Karakaya
Natural Bond Orbital (NBO) analysis is explains the bonding features of the molecule.
NBO analysis-Gaussian Keyword
Ex: # B3LYP/6-31G(d) POP=NBO
Bond order analysis - Gaussian keyword
Ex: # B3LYP/6-31G(d) POP=NBOREAD
Variables:
.......
$NBO BNDIDX $END
Find the similar discussion of BDE in ResearchGate
https://www.researchgate.net/post/How_to_calculate_Bond_dissociation_energy_BDE
Alternative Program:
'Multiwfn' software package also supporting these analysis (Open Source)
http://multiwfn.codeplex.com/
Thanks
The following method can address the bond order, but not the bond dissociation energy or the bond strain: T. A. Manz, "Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders," RSC Advances, 7 (2017) 45552-45581 (http://dx.doi.org/10.1039/C7RA07400J ). This paper introduces a new method for computing bond orders that is more general and more robust than previous approaches :
To use this method on GAUSSIAN program outputs, you can add the following on the route line of your input file to get the .wfx file printed out:
density=current, output=wfx
(Also, you need to specify the desired name of your wfx file at the bottom of the GAUSSIAN input file.)
Then use the free Chargemol program (http://ddec.sourceforge.net) to analyze the .wfx file. It will compute and print the net atomic charges, bond orders, and other information. Chargemol can analyze the result of GAUSSIAN, VASP, and other quantum chemistry programs.
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