GENERAL INFO
| Title: | /PBE/Mo Mo18O65-18H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94745 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H18Mo18O65 |
| 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: | -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 | -527.2275 | eV |
| Kinetic Energy | -243.2973 | eV |
| Coulomb (Steric+OrbInt) Energy | 576.9351 | eV |
| XC Energy | -519.6235 | eV |
| Solvation | -16.9268 | eV |
| Total Bonding Energy | -730.1400 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000071767 |
| Orthogonalized Fragments: | 0.00061588905745 |
| SCF: | 0.00032329914680 |
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 |
|---|---|---|---|
| 47.72978085 | -63.20664778 | -9.29349856 | 79.74698376 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 197.84168479 | 96.37750887 | 8.12826295 | -229.50318967 | -25.21131331 | 31.66150488 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 10.615266 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.672 | 43.960 | 442.440 | 536.071 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 316.670 | 318.447 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 398.698 | 404.660 | |
| G (kJ.mol-1 // kcal.mol-1) | -69781.6 // -16678.2 |
Report data
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