D with dispersion opt conf2 G=-612.312576 VCD
DOI: 10.14469/hpc/5998 Metadata
Created: 2019-08-06 09:02
Last modified: 2019-08-06 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 212KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5990 | A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -612.312576 |
| inchi | InChI=1S/C11H14N2O/c1-10-6-11(10,3-5-14-7-10)9-2-4-12-8-13-9/h2,4,8H,3,5-7H2,1H3/t10-,11-/m1/s1 |
| inchikey | GCHYPMWQOODRRX-GHMZBOCLSA-N |