GENERAL INFO
| Title: | /PBE/Ta Ta03O10-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94580 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O10Ta3 |
| Calculation type: | Geometry optimization (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: | -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 | -71.5120 | eV |
| Kinetic Energy | 112.0559 | eV |
| Coulomb (Steric+OrbInt) Energy | -7.5299 | eV |
| XC Energy | -121.5086 | eV |
| Solvation | -39.3755 | eV |
| Total Bonding Energy | -127.8700 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000014465 |
| Orthogonalized Fragments: | 0.00010178097411 |
| SCF: | 0.00011192139214 |
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 |
|---|---|---|---|
| -93.22801240 | -122.63827532 | -286.67922921 | 325.44828979 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1336.02496139 | -574.39977943 | -1242.90275631 | 761.40461624 | -1669.77005284 | -2097.42957763 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.728715 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.530 | 35.607 | 60.075 | 141.212 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 25.093 | 26.871 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 45.223 | 51.184 | |
| G (kJ.mol-1 // kcal.mol-1) | -12398.8 // -2963.4 |
Timing
| Factor | |
|---|---|
| Cpu | 503.53 |
| System | 135.26 |
| Elapsed | 670.24 |
Report data
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