Title: | /Molybdenum/Mo9O38_16H Mo9O38_16H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28725 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H16Mo9O38 |
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 | -290.9018 | eV |
Kinetic Energy | -62.1307 | eV |
Coulomb (Steric+OrbInt) Energy | 292.1445 | eV |
XC Energy | -345.3488 | eV |
Solvation | -40.9514 | eV |
Total Bonding Energy | -447.1882 | eV |
Sum-of-Fragments: | 0.00000000042136 |
Orthogonalized Fragments: | 0.00031789724102 |
SCF: | 0.00020273651410 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
75.70363263 | 374.18298433 | 164.92726206 | -352.66267898 | -387.49010890 | 276.95904635 |
Zero-point | 7.695287 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.800 | 40.971 | 254.496 | 343.267 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 218.366 | 220.144 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 230.471 | 236.432 | |
G (kJ.mol-1 // kcal.mol-1) | -42651.7 // -10194 |