GENERAL INFO
| Title: | /Molybdenum/Mo4O18_6H Mo4O18_6H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28766 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H6Mo4O18 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| 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 | -122.2568 | eV |
| Kinetic Energy | -17.9141 | eV |
| Coulomb (Steric+OrbInt) Energy | 160.5036 | eV |
| XC Energy | -178.1308 | eV |
| Solvation | -55.7008 | eV |
| Total Bonding Energy | -213.4989 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019838 |
| Orthogonalized Fragments: | 0.00012104307805 |
| SCF: | 0.00008075911272 |
MOs / SFO gross populations
AllHomo/Lumo range:
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 |
|---|---|---|---|---|---|
| 363.87019762 | 709.13404953 | 208.49900945 | -930.23410222 | -451.33930073 | 566.36390460 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.995420 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.456 | 36.138 | 108.378 | 189.973 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 86.097 | 87.875 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 97.697 | 103.658 | |
| G (kJ.mol-1 // kcal.mol-1) | -20466.3 // -4891.6 |
Report data
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