dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, GS, iso G = -6140.584404

DOI: 10.14469/hpc/10788 Metadata

Created: 2022-08-04 12:43

Last modified: 2022-08-05 20:10

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-14-3-2-3-3-6.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-14-3-2-3-3-6.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 10MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10785 Atropisomerisation in dibromo-bis(dimethylmethylene) Polysiphenol

Subject Keywords

KeywordValue
Gibbs_Energy -6140.584404
inchi InChI=1S/C18H18Br2O4/c1-17(2)7-5-9(21)15(23)13(19)11(7)12-8(18(17,3)4)6-10(22)16(24)14(12)20/h5-6,21-24H,1-4H3
inchi InChI=1S/C18H20Br2O4/c1-15(2)7-5-9(21)17(23)13(19-17)11(7)12-8(16(15,3)4)6-10(22)18(24)14(12)20-18/h5-6,19-24H,1-4H3/t17-,18-/m1/s1
inchi InChI=1S/C18H18Br2O4/c1-17(2)7-5-9(21)15(23)13(19)11(7)12-8(18(17,3)4)6-10(22)16(24)14(12)20/h5-6,21-24H,1-4H3
inchikey HPIDSWUGPQOKQC-QZTJIDSGSA-N
inchikey OYZFRPZLYFIKDH-UHFFFAOYSA-N

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