GENERAL INFO
| Title: | /PBE/Nb Nb10O28-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94601 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HNb10O28 |
| 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 | -233.7152 | eV |
| Kinetic Energy | 333.8964 | eV |
| Coulomb (Steric+OrbInt) Energy | -150.6952 | eV |
| XC Energy | -274.7336 | eV |
| Solvation | -31.8275 | eV |
| Total Bonding Energy | -357.0752 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000052496 |
| Orthogonalized Fragments: | 0.00032221751353 |
| SCF: | 0.00011829561615 |
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 |
|---|---|---|---|
| -102.05428952 | -116.41640444 | -223.40924722 | 271.80792662 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 677.09982042 | -573.52659177 | -1020.08937458 | 458.24452564 | -1133.18951615 | -1135.34434605 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.820146 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.537 | 39.162 | 161.895 | 248.594 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 92.067 | 93.845 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 162.705 | 168.667 | |
| G (kJ.mol-1 // kcal.mol-1) | -34367.5 // -8214 |
Timing
| Factor | |
|---|---|
| Cpu | 8019.61 |
| System | 476.60 |
| Elapsed | 8703.14 |
Report data
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