Title: | /POMs Mo2O8H4-ISOMER |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195322 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | H4Mo2O8 |
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: | 0 |
Multiplicity: | 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 | -61.0255 | eV |
Kinetic Energy | -3.4462 | eV |
Coulomb (Steric+OrbInt) Energy | 37.9529 | eV |
XC Energy | -63.6078 | eV |
Solvation | -1.1586 | eV |
Dispersion Energy | -0.4400 | eV |
Total Bonding Energy | -91.7252 | eV |
Sum-of-Fragments: | 0.00000000007663 |
Orthogonalized Fragments: | 0.00024073037320 |
SCF: | 0.00028358340987 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
20.66009163 | -37.61442121 | 8.13252303 | 26.09484615 | -17.24013330 | -46.75493778 |
Zero-point | 1.699408 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.257 | 31.775 | 52.406 | 127.439 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 47.620 | 49.397 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 45.059 | 51.021 | |
G (kJ.mol-1 // kcal.mol-1) | -8800 // -2103.2 |
Factor | |
---|---|
Cpu | 555.28 |
System | 33.54 |
Elapsed | 597.69 |