GENERAL INFO
| Title: | /PBE/V V06O19-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94650 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O19V6 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(I) |
| 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 | -153.1741 | eV |
| Kinetic Energy | 206.8269 | eV |
| Coulomb (Steric+OrbInt) Energy | -18.4147 | eV |
| XC Energy | -208.3903 | eV |
| Solvation | -55.6174 | eV |
| Total Bonding Energy | -228.7696 | 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 |
|---|---|---|---|
| -0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.07270267 | 5.86593898 | -1.60887449 | 9.34890874 | -4.71705516 | -6.27620608 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.313492 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.116 | 35.409 | 90.419 | 170.944 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 69.229 | 71.007 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 101.476 | 107.438 | |
| G (kJ.mol-1 // kcal.mol-1) | -21986.6 // -5254.9 |
Timing
| Factor | |
|---|---|
| Cpu | 5041.83 |
| System | 360.03 |
| Elapsed | 5597.33 |
Report data
This HTML file
