1,3,5-trifluoromethylphenylICC, G = -1615.165882

DOI: 10.14469/hpc/7768 Metadata

Created: 2021-01-04 09:33

Last modified: 2021-01-04 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1615.165882
inchi InChI=1S/C9H2F9.C2I/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;1-2-3/h1-2H;
inchi InChI=1S/C11H3F9I/c1-2-21-8-6(10(15,16)17)3-5(9(12,13)14)4-7(8)11(18,19)20/h3-4,21H
inchi InChI=1S/C9H2F9.C2I/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;1-2-3/h1-2H;
inchikey BRJOVGYLGYJYPA-UHFFFAOYSA-N
inchikey RCVCQINVSPKFCU-UHFFFAOYSA-N

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