GENERAL INFO
| Title: | /Molybdenum/Mo5O22_8H Mo5O22_8H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28756 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H8Mo5O22 |
| 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 |
MOLECULAR INFO
| Charge: | -6 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -154.8407 | eV |
| Kinetic Energy | -18.2069 | eV |
| Coulomb (Steric+OrbInt) Energy | 174.7199 | eV |
| XC Energy | -211.9770 | eV |
| Solvation | -51.0924 | eV |
| Total Bonding Energy | -261.3970 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024272 |
| Orthogonalized Fragments: | 0.00017579293759 |
| SCF: | 0.00010484052814 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 80.78202353 | 694.35645221 | 192.08888988 | -640.61064335 | -382.52886741 | 559.82861982 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.029885 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.095 | 37.633 | 134.510 | 218.238 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 114.719 | 116.497 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 124.001 | 129.963 | |
| G (kJ.mol-1 // kcal.mol-1) | -25003.3 // -5975.9 |
Report data
This HTML file
