methyl 2-(trifluoromethoxy)benzoate

DOI: 10.14469/hpc/9831 Metadata

Created: 2021-10-26 10:43

Last modified: 2022-05-21 09:35

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 818KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9649 3.3 - Supertesting set 19F NMR

Subject Keywords

KeywordValue
Gibbs_Energy -872.123404
inchi InChI=1S/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3
inchikey VDJYJSUDISVNRS-UHFFFAOYSA-N

Edit