GENERAL INFO
| Title: | /PBE/Ta Ta04O12-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94578 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O12Ta4 |
| 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: | -4 |
| 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 | -96.6790 | eV |
| Kinetic Energy | 134.9163 | eV |
| Coulomb (Steric+OrbInt) Energy | -29.5405 | eV |
| XC Energy | -137.8579 | eV |
| Solvation | -24.2456 | eV |
| Total Bonding Energy | -153.4068 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000017876 |
| Orthogonalized Fragments: | 0.00010985101889 |
| SCF: | 0.00012996129150 |
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 |
|---|---|---|---|
| -4.59626051 | 0.11270517 | 5.70222555 | 7.32486788 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.87273443 | 0.03121680 | 41.45136752 | -36.89046627 | 0.15697192 | 56.76320070 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.926695 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.319 | 36.890 | 59.333 | 142.542 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 30.606 | 32.383 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 52.920 | 58.881 | |
| G (kJ.mol-1 // kcal.mol-1) | -14841.3 // -3547.2 |
Timing
| Factor | |
|---|---|
| Cpu | 5793.73 |
| System | 524.91 |
| Elapsed | 6379.62 |
Report data
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