GENERAL INFO
| Title: | /PBE/Ta Ta01O3-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94590 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O3Ta |
| 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: | 1 |
| 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 | -27.7121 | eV |
| Kinetic Energy | 22.9147 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.0149 | eV |
| XC Energy | -25.4352 | eV |
| Solvation | -4.8998 | eV |
| Total Bonding Energy | -35.1176 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004501 |
| Orthogonalized Fragments: | 0.00002508138852 |
| SCF: | 0.00003393917889 |
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 |
|---|---|---|---|
| 5.54963283 | 3.45413056 | 12.56835607 | 14.16661628 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.20220683 | -4.78672319 | 13.25190362 | -16.18699893 | 4.50253755 | 26.38920575 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.759548 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.213 | 25.565 | 10.017 | 77.795 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 19.348 | 21.126 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 12.573 | 18.534 | |
| G (kJ.mol-1 // kcal.mol-1) | -3394.5 // -811.3 |
Timing
| Factor | |
|---|---|
| Cpu | 76.93 |
| System | 28.38 |
| Elapsed | 111.78 |
Report data
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