phenylacetic acid monomer, 1a, B3LYP+GD3+BJ/Def2-TZVPP, toluene, G = -460.252456@298, -460.266112@383.85 (½ G = -920.534097/2 = -460.2670485 for dimer @ 383.85K)
DOI: 10.14469/hpc/12574 Metadata
Created: 2023-05-22 12:18
Last modified: 2023-05-22 15:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation At 383.85K, the dimer is 0.59 kcal/mol more stable in free energy than the monomer, or ~66% dimer, 34& monomer.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| phenylacetic-acid-monomer.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| phenylacetic-acid-monomer.log | 402KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| temp=383.85.log | 63KB | 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 | -460.252456 |
| inchi | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) |
| inchikey | WLJVXDMOQOGPHL-UHFFFAOYSA-N |