Phenylacetic acid/p-Me-Benzylamine amide monomer, 3a, B3LYP+GD3BJ/Def2-TZVPP, Toluene, G = -750.070659
DOI: 10.14469/hpc/12491 Metadata
Created: 2023-04-19 16:21
Last modified: 2023-05-22 13:00
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-monomer3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| N-benzyl-p-Me-benzamide-monomer3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 26MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| N-benzyl-p-Me-benzamide-monomer-iso.log | 1MB | chemical/x-gaussian-log | E/Z isomer |
| temp=383.85.log | 166KB | chemical/x-gaussian-log | temp=383.85 |
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 | -750.070659 |
| inchi | InChI=1S/C16H17NO/c1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18) |
| inchikey | OGIAKMOTGFCFQY-UHFFFAOYSA-N |