Compound 16: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium. NMR and IR prediction, G = -2107.704571
DOI: 10.14469/hpc/11691 Metadata
Created: 2022-11-03 09:11
Last modified: 2024-11-22 14:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation for bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 16-4-7-2.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| 16-4-7-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| 16.fchk | 104MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 150MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| 16_ir.svg | 117KB | image/svg+xml | Predicted IR Spectrum |
| 16_NMR_giao.svg | 131KB | image/svg+xml | Predicted NMR Spectrum |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11335 | Compound 16: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)magnesium |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2107.704571 |
| IFD.Comp | Gaussian computation |
| IFD.Comp.IR | Predicted IR Spectrum |
| IFD.Comp.NMR | Predicted NMR Spectrum |
| inchi | InChI=1S/2C12H12N2O3.2C2H6O.Mg/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;2*1-2-3;/h2*3-8,15H,2H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 |
| inchikey | FCXMPNFUGCYHCR-UHFFFAOYSA-L |
| NMR_Nucleus | 13C |