GENERAL INFO
| Title: | /PBE/Nb Nb03O10-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94625 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Nb3O10 |
| 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 | -57.4630 | eV |
| Kinetic Energy | 117.5810 | eV |
| Coulomb (Steric+OrbInt) Energy | -37.9213 | eV |
| XC Energy | -109.7504 | eV |
| Solvation | -39.4341 | eV |
| Total Bonding Energy | -126.9879 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000017328 |
| Orthogonalized Fragments: | 0.00006028131671 |
| SCF: | 0.00003929630877 |
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 |
|---|---|---|---|
| -92.04205197 | -122.43587240 | -288.54800418 | 326.68368937 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1351.58907995 | -559.31918491 | -1228.94576895 | 794.22008288 | -1673.36500075 | -2145.80916283 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.726035 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.125 | 34.665 | 52.213 | 131.003 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 24.408 | 26.185 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 43.306 | 49.268 | |
| G (kJ.mol-1 // kcal.mol-1) | -12303.9 // -2940.7 |
Timing
| Factor | |
|---|---|
| Cpu | 657.06 |
| System | 124.98 |
| Elapsed | 810.79 |
Report data
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