Phenylacetic acid/p-Me-Benzylamine amide monomer, 3a, wB97XD/Def2-TZVPP, Toluene, iso, G =-749.732088

DOI: 10.14469/hpc/12509 Metadata

Created: 2023-04-28 12:47

Last modified: 2023-05-23 13:00

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-monomer-iso.gjf 2KB chemical/x-gaussian-input Gaussian input file
N-benzyl-p-Me-benzamide-monomer-iso.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint9.fchk 26MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
temp=383.85.log 288KB chemical/x-gaussian-log temp=383.85

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 -749.732088
inchi InChI=1S/C16H17NO/c1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18)
inchikey OGIAKMOTGFCFQY-UHFFFAOYSA-N

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