Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper ROM062X/Def2-SVP, Two short Cu-N bonds G = -3270.766757 ROHF
DOI: 10.14469/hpc/10311 Metadata
Created: 2022-03-29 13:12
Last modified: 2024-11-22 09:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation for bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper, starting from a geometry with two short Cu-N bonds (2.39) and two short Cu-O bond and two long Cu-O bonds. This pattern is preserved after geometry optimisation. Keywords used opt freq scf=(maxcycles=1024) def2svp integral=(acc2e=14,grid=superfinegrid,noxctest) rom062x
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| AB2226-3-12.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| AB2226-3-12.log | 9MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 23MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 8KB | chemical/x-cml | Optimised geometry |
| 56.cdxml | 14KB | chemical/x-cdxml | Chemdraw connection table |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11299 | Compound 56: bis((4-(ethoxycarbonyl)-1H-pyrazol-5-yl)oxy)copper. Computational data |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3270.766757 |
| IFD.Comp | Gaussian computation |
| inchi | InChI=1S/2C6H8N2O3.2C2H6O.Cu/c2*1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-3;/h2*3H,2H2,1H3,(H2,7,8,9);2*3H,2H2,1H3;/q;;;;+2/p-2 |
| inchikey | GDMQIYIAOJJNMT-UHFFFAOYSA-L |