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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/5990 A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.

Subject Keywords

KeywordValue
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

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