GENERAL INFO
| Title: | /PBE/Ta Ta05O16-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94572 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O16Ta5 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -7 |
| 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 | -133.2726 | eV |
| Kinetic Energy | 173.8018 | eV |
| Coulomb (Steric+OrbInt) Energy | 23.9738 | eV |
| XC Energy | -194.3822 | eV |
| Solvation | -74.8723 | eV |
| Total Bonding Energy | -204.7514 | eV |
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 |
|---|---|---|---|
| 1.52866695 | -2.37267674 | 0.00000000 | 2.82248429 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.94667845 | -0.30304483 | -0.00000000 | 27.33302707 | -0.00000000 | -28.27970552 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.273180 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.026 | 36.976 | 96.764 | 180.765 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.421 | 46.199 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 85.736 | 91.698 | |
| G (kJ.mol-1 // kcal.mol-1) | -19785.2 // -4728.8 |
Timing
| Factor | |
|---|---|
| Cpu | 1717.54 |
| System | 196.48 |
| Elapsed | 1992.33 |
Report data
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