Cope amination Ph

DOI: 10.14469/hpc/8315 Metadata

Created: 2021-06-05 05:38

Last modified: 2021-06-05 07:18

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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 -672.881147
inchi InChI=1S/C14H17NO/c16-15-10-9-12-7-4-8-13(14(12)15)11-5-2-1-3-6-11/h1-3,5-6,10,12,14,16H,4,7-9H2/t12-,14+/m1/s1
inchi InChI=1S/C14H17NO/c16-15-10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h1-3,6-7,10-12,16H,4-5,8-9H2/b15-10+/t12-/m1/s1
inchi InChI=1S/C14H17NO/c16-15-10-9-12-7-4-8-13(14(12)15)11-5-2-1-3-6-11/h1-3,5-6,10,12,14,16H,4,7-9H2/t12-,14+/m1/s1
inchikey AHPLRJXNRSPZGI-JXCQQFQQSA-N
inchikey VRJHKPNYALGISR-OCCSQVGLSA-N

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