GENERAL INFO
| Title: | /PBE/Nb Nb05O16-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94616 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HNb5O16 |
| 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: | -6 |
| 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 | -110.9282 | eV |
| Kinetic Energy | 186.2860 | eV |
| Coulomb (Steric+OrbInt) Energy | -54.4376 | eV |
| XC Energy | -171.2067 | eV |
| Solvation | -54.4279 | eV |
| Total Bonding Energy | -204.7143 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000028341 |
| Orthogonalized Fragments: | 0.00016218171405 |
| SCF: | 0.00006939141596 |
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 |
|---|---|---|---|
| 0.34724177 | -0.00947034 | -1.34446510 | 1.38861547 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.24555330 | 0.28265925 | 0.59376456 | 2.43317975 | 5.06158467 | 3.81237354 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.579393 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.608 | 35.920 | 94.772 | 176.301 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 51.537 | 53.315 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 87.434 | 93.396 | |
| G (kJ.mol-1 // kcal.mol-1) | -19746.3 // -4719.5 |
Timing
| Factor | |
|---|---|
| Cpu | 2345.28 |
| System | 272.88 |
| Elapsed | 2709.08 |
Report data
This HTML file
