GENERAL INFO
| Title: | /PBE/V V06O18-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94653 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO18V6 |
| 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 | -130.7937 | eV |
| Kinetic Energy | 198.8118 | eV |
| Coulomb (Steric+OrbInt) Energy | -60.8635 | eV |
| XC Energy | -189.4680 | eV |
| Solvation | -34.8219 | eV |
| Total Bonding Energy | -217.1353 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000038161 |
| Orthogonalized Fragments: | 0.00017503315417 |
| SCF: | 0.00009329954535 |
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 |
|---|---|---|---|
| -88.55982906 | -118.19281304 | -319.04276655 | 351.56887130 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1661.39663015 | -522.00950877 | -1291.53529230 | 1202.38100722 | -1768.32531519 | -2863.77763737 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.912572 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.032 | 37.013 | 105.221 | 187.266 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 59.408 | 61.185 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 87.631 | 93.592 | |
| G (kJ.mol-1 // kcal.mol-1) | -20925.5 // -5001.3 |
Timing
| Factor | |
|---|---|
| Cpu | 3769.17 |
| System | 680.51 |
| Elapsed | 4620.80 |
Report data
This HTML file
