GENERAL INFO
| Title: | /PBE/Ta Ta10O28-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94557 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O28Ta10 |
| 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: | -6 |
| 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 | -285.0661 | eV |
| Kinetic Energy | 310.0109 | eV |
| Coulomb (Steric+OrbInt) Energy | -20.3237 | eV |
| XC Energy | -320.6335 | eV |
| Solvation | -45.8258 | eV |
| Total Bonding Energy | -361.8383 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042878 |
| Orthogonalized Fragments: | 0.00033342388554 |
| SCF: | 0.00024496601332 |
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 |
|---|---|---|---|
| -117.75461667 | -140.03719647 | -265.80514611 | 322.69016384 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 817.51708711 | -662.25512518 | -1176.17148505 | 528.03517398 | -1356.15667101 | -1345.55226110 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.525752 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.009 | 40.383 | 165.087 | 254.478 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 85.183 | 86.960 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 159.909 | 165.871 | |
| G (kJ.mol-1 // kcal.mol-1) | -34863.2 // -8332.5 |
Timing
| Factor | |
|---|---|
| Cpu | 17540.30 |
| System | 853.94 |
| Elapsed | 18866.93 |
Report data
This HTML file
