GENERAL INFO
| Title: | /PBE/Mo Mo09O38-15H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94752 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H15Mo9O38 |
| 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: | -7 |
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 | -287.1157 | eV |
| Kinetic Energy | -66.2790 | eV |
| Coulomb (Steric+OrbInt) Energy | 311.0274 | eV |
| XC Energy | -348.5587 | eV |
| Solvation | -55.9448 | eV |
| Total Bonding Energy | -446.8707 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042101 |
| Orthogonalized Fragments: | 0.00031635660089 |
| SCF: | 0.00019719797221 |
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 |
|---|---|---|---|
| 107.34900109 | -131.58314780 | -93.51598739 | 193.86379940 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 84.76404472 | 484.77777062 | 219.87027156 | -428.01457163 | -479.26856342 | 343.25052692 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.396358 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.798 | 40.956 | 245.184 | 333.938 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 210.516 | 212.293 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 225.756 | 231.718 | |
| G (kJ.mol-1 // kcal.mol-1) | -42642.3 // -10191.8 |
Report data
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