Title: | Me-COOH |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33654 |
Program: | ADF 2017 |
Author: | Mateo, Ana |
Formula: | C2H4O2 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 37.50000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -33.8494 | eV |
Kinetic Energy | 40.1935 | eV |
Coulomb (Steric+OrbInt) Energy | -11.1893 | eV |
XC Energy | -41.1376 | eV |
Solvation | -0.3200 | eV |
Dispersion Energy | -0.0933 | eV |
Total Bonding Energy | -46.3963 | eV |
Sum-of-Fragments: | 0.00000000002358 |
Orthogonalized Fragments: | 0.00001752614918 |
SCF: | 0.00003953088593 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
6.50766142 | 1.96035845 | -0.82108822 | -0.36386670 | -3.43609373 | -6.14379472 |
Zero-point | 1.595323 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 38.196 | 23.885 | 3.000 | 65.081 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 37.448 | 39.225 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 6.948 | 12.909 | |
G (kJ.mol-1 // kcal.mol-1) | -4391.2 // -1049.5 |