GENERAL INFO
| Title: | /Minima_Calculations/W06O20H1_intpara W06O20H1_intpara |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59099 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | HO20W6 |
| 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 | -184.9835 | eV |
| Kinetic Energy | 214.2723 | eV |
| Coulomb (Steric+OrbInt) Energy | -54.8451 | eV |
| XC Energy | -198.4389 | eV |
| Solvation | -12.4630 | eV |
| Total Bonding Energy | -236.4583 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032775 |
| Orthogonalized Fragments: | 0.00025114200535 |
| SCF: | 0.00024870945821 |
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 |
|---|---|---|---|---|---|
| -396.71609279 | -4044.55093997 | -2125.12397783 | -1534.29033616 | -2428.02175479 | 1931.00642895 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.004137 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.637 | 39.490 | 117.592 | 204.719 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 63.504 | 65.282 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 96.928 | 102.889 | |
| G (kJ.mol-1 // kcal.mol-1) | -22794.5 // -5448 |
Timing
| Factor | |
|---|---|
| Cpu | 11122.11 |
| System | 353.87 |
| Elapsed | 11859.10 |
Report data
This HTML file
