GENERAL INFO
| Title: | /PBE/Mo Mo08O26-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94763 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo8O26 |
| 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: | -2 |
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 | -212.0427 | eV |
| Kinetic Energy | -113.0155 | eV |
| Coulomb (Steric+OrbInt) Energy | 241.3353 | eV |
| XC Energy | -195.3214 | eV |
| Solvation | -5.3963 | eV |
| Total Bonding Energy | -284.4406 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000028495 |
| Orthogonalized Fragments: | 0.00023315443558 |
| SCF: | 0.00010114129771 |
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 |
|---|---|---|---|
| -33.22611224 | -67.11547872 | -52.83296543 | 91.65033691 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 198.86538448 | -286.93718977 | -217.03154428 | -226.66532007 | -423.58563810 | 27.79993559 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.735757 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.128 | 38.477 | 158.941 | 244.546 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 90.343 | 92.121 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 144.866 | 150.828 | |
| G (kJ.mol-1 // kcal.mol-1) | -27361.5 // -6539.6 |
Report data
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