GENERAL INFO
| Title: | /Minima_Calculations/W12O40H0_intkeg W12O40H0_intkeg |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59081 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | O40W12 |
| 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: | -8 |
| 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 | -393.9987 | eV |
| Kinetic Energy | 422.6838 | eV |
| Coulomb (Steric+OrbInt) Energy | -9.3992 | eV |
| XC Energy | -417.2977 | eV |
| Solvation | -75.8867 | eV |
| Total Bonding Energy | -473.8986 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000065967 |
| Orthogonalized Fragments: | 0.00043270392625 |
| SCF: | 0.00026498226904 |
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 |
|---|---|---|---|---|---|
| -3.60407807 | -2.86666750 | -8.88009678 | 5.56566498 | -2.50766739 | -1.96158690 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.541451 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.701 | 41.813 | 238.990 | 330.503 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 119.455 | 121.232 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 220.625 | 226.586 | |
| G (kJ.mol-1 // kcal.mol-1) | -45626.8 // -10905.1 |
Timing
| Factor | |
|---|---|
| Cpu | 42665.99 |
| System | 487.17 |
| Elapsed | 43919.84 |
Report data
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