GENERAL INFO
| Title: | V10O28_1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/30265 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | HO28V10 |
| 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: | -5 |
| 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 | -255.5863 | eV |
| Kinetic Energy | 311.9957 | eV |
| Coulomb (Steric+OrbInt) Energy | -67.4374 | eV |
| XC Energy | -286.9176 | eV |
| Solvation | -33.8483 | eV |
| Dispersion Energy | -1.5994 | eV |
| Total Bonding Energy | -333.3934 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062031 |
| Orthogonalized Fragments: | 0.00031032905615 |
| SCF: | 0.00013570977266 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 719.56204193 | -533.74905844 | -959.25940850 | 445.46163188 | -1150.68834141 | -1165.02367381 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.022040 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.455 | 37.798 | 144.863 | 229.115 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 94.449 | 96.226 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 156.252 | 162.214 | |
| G (kJ.mol-1 // kcal.mol-1) | -32048.3 // -7659.7 |
Timing
| Factor | |
|---|---|
| Cpu | 17229.30 |
| System | 1023.35 |
| Elapsed | 18707.22 |
Report data
This HTML file
