Dimethyl polysiphenol, Atropisomerisation Me-Me, IRC
DOI: 10.14469/hpc/10753 Metadata
Created: 2022-07-29 07:12
Last modified: 2022-07-30 16:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-16-2-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-16-2-3.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| dimethyl_tot_ener.svg | 90KB | image/svg+xml | IRC energy profile |
| methylene-rotation.svg | 93KB | image/svg+xml | IRC, methylene rotation |
| biaryl_rotation.svg | 103KB | image/svg+xml | IRC, biaryl rotation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10738 | Atropisomerisation in dimethylpolysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C16H16O4/c1-7-13-9(5-11(17)15(7)19)3-4-10-6-12(18)16(20)8(2)14(10)13/h5-6,17-20H,3-4H2,1-2H3 |
| inchikey | JTPXOTTWDJVHCY-UHFFFAOYSA-N |