Carbocation 3 with 90 degree rotation and Cl atom close to the H atom attached to +ve carbon

DOI: 10.14469/hpc/12692 Metadata

Created: 2023-06-15 13:38

Last modified: 2023-07-06 11:28

Author: Chenlin Cai

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
3_90_Cl_near.gjf 1KB chemical/x-gaussian-input Gaussian input file
3_90_Cl_near.log 752KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12674 Chenlin's 1st project

Subject Keywords

KeywordValue
Gibbs_Energy -847.321819
inchi InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;
inchi InChI=1S/C10H11Cl/c11-12-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
inchi InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;
inchikey WRWQUSQSEQQEGO-UHFFFAOYSA-N
inchikey NYMVEQCJWWTYDX-UHFFFAOYSA-N

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