GENERAL INFO
| Title: | /PBE/AsMo As02Mo05O23-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94457 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAs2Mo5O23 |
| 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: | -5 |
| Multiplicity: | 1 |
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 | -181.1437 | eV |
| Kinetic Energy | 240.9212 | eV |
| Coulomb (Steric+OrbInt) Energy | -59.3523 | eV |
| XC Energy | -215.5470 | eV |
| Solvation | -35.5875 | eV |
| Total Bonding Energy | -250.7094 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000047493 |
| Orthogonalized Fragments: | 0.00026592454964 |
| SCF: | 0.00010405038736 |
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 |
|---|---|---|---|
| 2.01307031 | -1.48586088 | -10.18216039 | 10.48506675 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.05424190 | 16.71400163 | 6.81417094 | 9.89536990 | -5.79310085 | 9.15887200 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.308681 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.606 | 37.655 | 135.153 | 219.414 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 74.792 | 76.569 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 125.036 | 130.998 | |
| G (kJ.mol-1 // kcal.mol-1) | -24140.6 // -5769.8 |
Timing
| Factor | |
|---|---|
| Cpu | 6598.82 |
| System | 642.00 |
| Elapsed | 7472.14 |
Report data
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