8: o-Cl-Ph-B two boron, + benzylamine on B, G = -2368.327058 => chlorine rotamers => -2368.336165 = -3,462.148423

DOI: 10.14469/hpc/11900 Metadata

Created: 2022-11-21 20:23

Last modified: 2022-11-23 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
8.gjf 3KB chemical/x-gaussian-input Gaussian input file
8.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 8KB 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 -2368.336165
inchi InChI=1S/C27H25B2Cl2NO4/c1-33-29(24-17-9-11-19-26(24)31)35-27(22-14-6-3-7-15-22)34-28(36-29,23-16-8-10-18-25(23)30)32-20-21-12-4-2-5-13-21/h2-19H,20,32H2,1H3
inchi InChI=1S/C27H25B2Cl2NO4/c1-34-28(23-16-8-10-18-25(23)30)36-29(24-17-9-11-19-26(24)31,32-20-21-12-4-2-5-13-21)35-27(33)22-14-6-3-7-15-22/h2-19H,20,32H2,1H3
inchi InChI=1S/C27H25B2Cl2NO4/c1-33-29(24-17-9-11-19-26(24)31)35-27(22-14-6-3-7-15-22)34-28(36-29,23-16-8-10-18-25(23)30)32-20-21-12-4-2-5-13-21/h2-19H,20,32H2,1H3
inchikey OPDYCUDBDGITJJ-UHFFFAOYSA-N
inchikey IIXWIHDNDTYMPS-UHFFFAOYSA-N

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