Phenylacetic acid/p-Me-Benzylamine amide dimer, 3a, B3LYP+GD3BJ/Def2-TZVPP, Toluene, G =-1500.134341

DOI: 10.14469/hpc/12500 Metadata

Created: 2023-04-20 18:01

Last modified: 2023-04-23 14:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
N-benzyl-p-Me-benzamide-dimer-9-3-2.gjf 4KB chemical/x-gaussian-input Gaussian input file
N-benzyl-p-Me-benzamide-dimer-9-3-2.log 810KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 104MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
rawbinaryarray.baf 174MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12480 On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids

Subject Keywords

KeywordValue
Gibbs_Energy -1500.134341
inchi InChI=1S/2C16H17NO/c2*1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2*2-10H,11-12H2,1H3,(H,17,18)
inchikey WNWMFCMOGHIBKB-UHFFFAOYSA-N

Edit