Dibromo polysiphenol, TS, OH isomer, IRC

DOI: 10.14469/hpc/10755 Metadata

Created: 2022-07-29 19:22

Last modified: 2022-07-30 16:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-16-2-3-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-16-2-3-2.log 9MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
dibromo_energy.svg 125KB image/svg+xml IRC, energy
dibromo_rms_gnorm.svg 121KB image/svg+xml IRC, gradient norm
dibromo-dihedral-methylene.svg 126KB image/svg+xml IRC, dihedral angle, CH2-CH2
dibromo-dipole.svg 123KB image/svg+xml IRC, dipole moment
dibromo-dihedral-diaryl.svg 131KB image/svg+xml IRC, dihedral, diaryl C-C bond

Member of collection / collaboration

DOIDescription
10.14469/hpc/10736 Atropisomerisation in dibromopolysiphenol

Subject Keywords

KeywordValue
inchi InChI=1S/C14H10Br2O4/c15-11-9-5(3-7(17)13(11)19)1-2-6-4-8(18)14(20)12(16)10(6)9/h3-4,17-20H,1-2H2
inchikey SYHMQWZYWWUQBA-UHFFFAOYSA-N

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