GENERAL INFO
| Title: | /Minima_Calculations/W07O24H0_int W07O24H0_int |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59087 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | O24W7 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2) |
| 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 | -224.9524 | eV |
| Kinetic Energy | 255.9794 | eV |
| Coulomb (Steric+OrbInt) Energy | -13.9659 | eV |
| XC Energy | -254.5254 | eV |
| Solvation | -49.3519 | eV |
| Total Bonding Energy | -286.8162 | eV |
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 |
|---|---|---|---|---|---|
| 245.64873185 | 3.13169419 | -0.00000000 | 143.59997277 | -0.00000000 | -389.24870462 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.114429 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.113 | 37.756 | 141.155 | 227.024 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 70.673 | 72.450 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 126.022 | 131.984 | |
| G (kJ.mol-1 // kcal.mol-1) | -27651.1 // -6608.8 |
Timing
| Factor | |
|---|---|
| Cpu | 4005.81 |
| System | 104.11 |
| Elapsed | 4218.03 |
Report data
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