GENERAL INFO
| Title: | /Tungsten/W12O40_0H_a W12O40_0H_a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28692 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | O40W12 |
| 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: | -8 |
| 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 | -393.9884 | eV |
| Kinetic Energy | 422.6369 | eV |
| Coulomb (Steric+OrbInt) Energy | -9.3711 | eV |
| XC Energy | -417.2887 | eV |
| Solvation | -75.8866 | eV |
| Total Bonding Energy | -473.8979 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000065970 |
| Orthogonalized Fragments: | 0.00046197360146 |
| SCF: | 0.00027262371428 |
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 |
|---|---|---|---|---|---|
| -3.48855832 | -2.91336436 | -8.83588515 | 5.48021059 | -2.50431889 | -1.99165228 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.541203 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.701 | 41.813 | 239.015 | 330.529 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 119.450 | 121.228 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.631 | 226.593 | |
| G (kJ.mol-1 // kcal.mol-1) | -45626.8 // -10905.1 |
Timing
| Factor | |
|---|---|
| Cpu | 44176.10 |
| System | 370.90 |
| Elapsed | 45236.23 |
Report data
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