GENERAL INFO
| Title: | /PBE/Ta Ta01O3-3H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94589 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O3Ta |
| 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: | 2 |
| 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 | -31.4855 | eV |
| Kinetic Energy | 17.4605 | eV |
| Coulomb (Steric+OrbInt) Energy | 14.0217 | eV |
| XC Energy | -20.8969 | eV |
| Solvation | -12.0788 | eV |
| Total Bonding Energy | -32.9790 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004520 |
| Orthogonalized Fragments: | 0.00002141010633 |
| SCF: | 0.00003470377142 |
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 |
|---|---|---|---|
| 18.98797205 | 9.93911211 | 32.66790631 | 39.07071966 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -11.77464252 | 17.74144320 | 72.13350172 | -55.11043668 | 34.18001784 | 66.88507921 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.931535 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.226 | 25.656 | 18.273 | 86.155 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 25.178 | 26.955 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 17.274 | 23.236 | |
| G (kJ.mol-1 // kcal.mol-1) | -3174.2 // -758.7 |
Timing
| Factor | |
|---|---|
| Cpu | 147.10 |
| System | 44.93 |
| Elapsed | 204.66 |
Report data
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