4-t-butylmethylenecyclohexane, axial, G -431.179002
DOI: 10.14469/hpc/13659 Metadata
Created: 2024-01-19 12:34
Last modified: 2024-04-21 16:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-t-butyl-reactant-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-t-butyl-reactant-2.log | 737KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13645 | Spirocyclic-azetidines, R = t-Butyl |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -431.179002 |
| inchi | InChI=1S/C11H20/c1-9-5-7-10(8-6-9)11(2,3)4/h10H,1,5-8H2,2-4H3 |
| inchikey | IHNUKBZLLPOGDS-UHFFFAOYSA-N |