GENERAL INFO
| Title: | /PBE/V V05O14-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94662 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O14V5 |
| 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: | -3 |
| 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 | -118.0001 | eV |
| Kinetic Energy | 154.3794 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.2215 | eV |
| XC Energy | -143.0864 | eV |
| Solvation | -14.6199 | eV |
| Total Bonding Energy | -165.5485 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030857 |
| Orthogonalized Fragments: | 0.00013158185397 |
| SCF: | 0.00006873136465 |
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 |
|---|---|---|---|
| -69.27658448 | -97.22797788 | -126.11852674 | 173.66176214 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 396.37809167 | -504.51275214 | -671.00077833 | 70.32306253 | -936.25408114 | -466.70115420 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.326381 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.385 | 34.239 | 67.947 | 146.572 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 42.127 | 43.904 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 71.870 | 77.831 | |
| G (kJ.mol-1 // kcal.mol-1) | -15969.7 // -3816.8 |
Timing
| Factor | |
|---|---|
| Cpu | 1717.40 |
| System | 281.72 |
| Elapsed | 2079.38 |
Report data
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