RN(COR')2, R=t-Bu, R'=Me, reactant, G = -518.549064
DOI: 10.14469/hpc/12297 Metadata
Created: 2023-02-22 10:21
Last modified: 2023-03-07 08:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| amide.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| amide.log | 423KB | chemical/x-gaussian-log | Gaussian log file |
| amide.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12299 | One vs two bond rotation - An example using Acyl amides |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -518.549064 |
| inchi | InChI=1S/C8H15NO2/c1-6(10)9(7(2)11)8(3,4)5/h1-5H3 |
| inchikey | VHVYXIDKFNBSRZ-UHFFFAOYSA-N |