Start point from alex for C-O break, Def2-TSPP, conformer 1, B-Ph instead of B-OMe, o-Cl-benzoic acid instead of acetic, G = -2226.399995

DOI: 10.14469/hpc/11450 Metadata

Created: 2022-10-15 13:13

Last modified: 2022-10-18 09:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6-2-5-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6-2-5-2.log 2MB 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/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -2226.399995
inchi InChI=1S/C15H17BClNO3.C7H5ClO2/c1-18-16(20-2,12-8-4-3-5-9-12)21-15(19)13-10-6-7-11-14(13)17;8-6-4-2-1-3-5(6)7(9)10/h3-11H,18H2,1-2H3;1-4H,(H,9,10)
inchi InChI=1S/C22H22BCl2NO5/c1-26-23(28-2,16-10-4-3-5-11-16)31(21(27)17-12-6-8-14-19(17)24)33-30-22(29-32-26)18-13-7-9-15-20(18)25/h3-15,26H,1-2H3
inchi InChI=1S/C15H17BClNO3.C7H5ClO2/c1-18-16(20-2,12-8-4-3-5-9-12)21-15(19)13-10-6-7-11-14(13)17;8-6-4-2-1-3-5(6)7(9)10/h3-11H,18H2,1-2H3;1-4H,(H,9,10)
inchikey XMFWJTYYOBWGGK-UHFFFAOYSA-N
inchikey RULQIRAUWLOSTQ-UHFFFAOYSA-N

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