Title: | /Molybdenum/Mo9O37_14H Mo9O37_14H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28733 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H14Mo9O37 |
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: | -6 |
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 | -282.5701 | eV |
Kinetic Energy | -66.4706 | eV |
Coulomb (Steric+OrbInt) Energy | 291.6249 | eV |
XC Energy | -332.1612 | eV |
Solvation | -43.0300 | eV |
Total Bonding Energy | -432.6070 | eV |
Sum-of-Fragments: | 0.00000000040948 |
Orthogonalized Fragments: | 0.00031242985757 |
SCF: | 0.00018823975301 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
222.62005903 | 96.12718434 | 34.57928762 | -24.60770894 | 68.16965423 | -198.01235010 |
Zero-point | 7.036915 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.764 | 40.526 | 241.604 | 329.894 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 201.544 | 203.321 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 219.625 | 225.586 | |
G (kJ.mol-1 // kcal.mol-1) | -41298.6 // -9870.6 |