Start point 3 for C-O break, Benzoic acid/benzylamine rotamer, G =-1421.898538, alt-H-bond => -1421.905551

DOI: 10.14469/hpc/11723 Metadata

Created: 2022-11-07 08:46

Last modified: 2022-11-07 16:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6-3-6.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6-3-6.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -1421.905551
inchi InChI=1S/C16H20BNO4.C7H6O2/c1-20-17(21-2,18-13-14-9-5-3-6-10-14)22-16(19)15-11-7-4-8-12-15;8-7(9)6-4-2-1-3-5-6/h3-12H,13,18H2,1-2H3;1-5H,(H,8,9)
inchi InChI=1S/C23H26BNO6/c1-27-24(28-22(26)20-14-8-4-9-15-20)25(18-19-12-6-3-7-13-19)32-29-23(30-33-31(24)2)21-16-10-5-11-17-21/h3-17,25H,18H2,1-2H3
inchi InChI=1S/C16H20BNO4.C7H6O2/c1-20-17(21-2,18-13-14-9-5-3-6-10-14)22-16(19)15-11-7-4-8-12-15;8-7(9)6-4-2-1-3-5-6/h3-12H,13,18H2,1-2H3;1-5H,(H,8,9)
inchikey NWFXRQXSHVMMFY-UHFFFAOYSA-N
inchikey SGDBFMYPJGQVIU-UHFFFAOYSA-N

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