RN(COR')2, R= t-Bu R'=Me TS, G = -518.534059

DOI: 10.14469/hpc/12296 Metadata

Created: 2023-02-22 10:21

Last modified: 2023-03-07 08:30

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
amide-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
amide-3.log 168KB chemical/x-gaussian-log Gaussian log file
amide.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12299 One vs two bond rotation - An example using Acyl amides

Subject Keywords

KeywordValue
Gibbs_Energy -518.534059
inchi InChI=1S/C8H15NO2/c1-6(10)9(7(2)11)8(3,4)5/h1-5H3
inchikey VHVYXIDKFNBSRZ-UHFFFAOYSA-N

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