Title: | /Molybdenum/Mo9O37_19H Mo9O37_19H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28728 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H19Mo9O37 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Dielectric Constant (EPSL) | 78.39000 | |
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 | -303.2055 | eV |
Kinetic Energy | -85.3396 | eV |
Coulomb (Steric+OrbInt) Energy | 275.0148 | eV |
XC Energy | -313.0700 | eV |
Solvation | -2.9943 | eV |
Total Bonding Energy | -429.5947 | eV |
Sum-of-Fragments: | 0.00000000041100 |
Orthogonalized Fragments: | 0.00029451158058 |
SCF: | 0.00020730506663 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
6.10688063 | 15.79949615 | 12.88874867 | -21.79826667 | 26.21809099 | 15.69138604 |
Zero-point | 8.488114 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.775 | 40.439 | 254.895 | 343.108 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 237.814 | 239.591 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 235.271 | 241.233 | |
G (kJ.mol-1 // kcal.mol-1) | -40872.7 // -9768.8 |