GENERAL INFO
| Title: | /PBE/Nb Nb07O22-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94610 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HNb7O22 |
| 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: | -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 | -160.4909 | eV |
| Kinetic Energy | 250.7807 | eV |
| Coulomb (Steric+OrbInt) Energy | -47.3893 | eV |
| XC Energy | -234.5141 | eV |
| Solvation | -89.3083 | eV |
| Total Bonding Energy | -280.9219 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000039329 |
| Orthogonalized Fragments: | 0.00017839698205 |
| SCF: | 0.00008185237784 |
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 |
|---|---|---|---|
| -132.25304143 | -39.90957405 | -129.17347379 | 189.12807142 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -141.55353532 | -243.02680667 | -504.33446746 | 223.81771233 | -168.20687869 | -82.26417702 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.109270 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.591 | 37.534 | 127.819 | 211.944 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 69.724 | 71.501 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 124.674 | 130.635 | |
| G (kJ.mol-1 // kcal.mol-1) | -27067.6 // -6469.3 |
Timing
| Factor | |
|---|---|
| Cpu | 4326.52 |
| System | 366.46 |
| Elapsed | 4825.07 |
Report data
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