RN(COR')2, R=Me, R'=Me, G = -400.770487, DG = 9.7, IRC

DOI: 10.14469/hpc/12294 Metadata

Created: 2023-02-22 07:12

Last modified: 2023-03-08 12:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
amide.gjf 1KB chemical/x-gaussian-input Gaussian input file
amide.log 2MB chemical/x-gaussian-log Gaussian log file
amide.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry
N-Me-C-Me_ener.gif 2MB image/gif IRC Animation
Trimethyl_ener.svg 99KB image/svg+xml IRC Energy
trimethyl-dihedral1.svg 104KB image/svg+xml IRC Dihedral
trimethyl-dihedral2.svg 107KB image/svg+xml IRC Dihedral

Member of collection / collaboration

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

Subject Keywords

KeywordValue
inchi InChI=1S/C5H9NO2/c1-4(7)6(3)5(2)8/h1-3H3
inchikey ZNQFZPCFVNOXJQ-UHFFFAOYSA-N

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