B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis alt pi-face G = -1796.674056 (-1796.676682)

DOI: 10.14469/hpc/14286 Metadata

Created: 2024-05-23 21:16

Last modified: 2024-05-25 16:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
spirocyclic-azetidines-OBz-cis-alt-face-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
spirocyclic-azetidines-OBz-cis-alt-face-3.log 637KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 37MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 67MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13646 Spirocyclic-azetidines, R = OCH2Ph (Benzyl)

Subject Keywords

KeywordValue
Gibbs_Energy -1796.674056
inchi InChI=1S/C15H18ClNO4S/c16-22(19,20)17-15(18)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-5,14H,6-11H2
inchi InChI=1S/C14H18O.CClNO3S/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;2-7(5,6)3-1-4/h2-6,14H,1,7-11H2;
inchi InChI=1S/C15H18ClNO4S/c16-22(19,20)17-15(18)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-5,14H,6-11H2
inchikey LQZUTXADZZABDD-UHFFFAOYSA-N
inchikey MIRWOKXWMRRMTK-UHFFFAOYSA-N

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