Phenylacetic acid/p-Me-Benzylamine amide dimer, 3a, B3LYP+GD3BJ/Def2-TZVPP, Toluene, G = -1500.134125 ½ -750.0670625 vs -750.070659 for monomer amide
DOI: 10.14469/hpc/12498 Metadata
Created: 2023-04-20 12:45
Last modified: 2023-05-22 15:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N-benzyl-p-Me-benzamide-dimer.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| N-benzyl-p-Me-benzamide-dimer.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 105MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 9KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 174MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12480 | On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1500.134125 |
| inchi | InChI=1S/2C16H17NO/c2*1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2*2-10H,11-12H2,1H3,(H,17,18) |
| inchi | InChI=1S/C32H34N2O2/c1-25-13-17-29(18-14-25)23-33-31(21-27-9-5-3-6-10-27)35-38-34(24-30-19-15-26(2)16-20-30)32(36-37-33)22-28-11-7-4-8-12-28/h3-20H,21-24H2,1-2H3 |
| inchi | InChI=1S/2C16H17NO/c2*1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2*2-10H,11-12H2,1H3,(H,17,18) |
| inchikey | DYKDQNBFRNSSDE-UHFFFAOYSA-N |
| inchikey | WNWMFCMOGHIBKB-UHFFFAOYSA-N |