GENERAL INFO
| Title: | /PBE/Mo Mo04O18-6H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94793 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H6Mo4O18 |
| 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 |
| Multiplicity: | 1 |
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 | -119.8491 | eV |
| Kinetic Energy | 197.5069 | eV |
| Coulomb (Steric+OrbInt) Energy | -59.1357 | eV |
| XC Energy | -185.5121 | eV |
| Solvation | -51.8279 | eV |
| Total Bonding Energy | -218.8179 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000036157 |
| Orthogonalized Fragments: | 0.00014101941576 |
| SCF: | 0.00010185340348 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -100.03472139 | 203.72171268 | 60.23300261 | 234.81374811 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 366.38861855 | 763.37760701 | 229.21092527 | -985.97573497 | -402.83169042 | 619.58711642 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.152452 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.456 | 36.683 | 117.102 | 199.242 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 89.724 | 91.501 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 95.501 | 101.463 | |
| G (kJ.mol-1 // kcal.mol-1) | -20975.9 // -5013.4 |
Timing
| Factor | |
|---|---|
| Cpu | 3890.26 |
| System | 520.82 |
| Elapsed | 4564.17 |
Report data
This HTML file
