GENERAL INFO
| Title: | /Molybdenum/Mo4O18_8H Mo4O18_8H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28765 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H8Mo4O18 |
| 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: | -4 |
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 | -130.1732 | eV |
| Kinetic Energy | -6.2572 | eV |
| Coulomb (Steric+OrbInt) Energy | 119.0096 | eV |
| XC Energy | -171.7139 | eV |
| Solvation | -25.3073 | eV |
| Total Bonding Energy | -214.4420 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019896 |
| Orthogonalized Fragments: | 0.00012660585331 |
| SCF: | 0.00008861078515 |
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 |
|---|---|---|---|---|---|
| 186.84070194 | 547.58619694 | 122.40185262 | -623.80943751 | -275.41251380 | 436.96873557 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.674338 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.465 | 36.188 | 105.946 | 187.599 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 101.607 | 103.384 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 98.745 | 104.706 | |
| G (kJ.mol-1 // kcal.mol-1) | -20489.5 // -4897.1 |
Report data
This HTML file
