4-OCH2Ph methylenecyclohexane, equatorial, G = -619.593697
DOI: 10.14469/hpc/13680 Metadata
Created: 2024-01-23 08:00
Last modified: 2024-04-21 16:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9-6-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-6-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13646 | Spirocyclic-azetidines, R = OCH2Ph (Benzyl) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -619.593697 |
| inchi | InChI=1S/C14H18O/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13/h2-6,14H,1,7-11H2 |
| inchikey | NUTYFOBZKQJXDZ-UHFFFAOYSA-N |