GENERAL INFO
| Title: | Mo5O17_1H_BP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26263 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | HMo5O17 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| 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 | -125.5024 | eV |
| Kinetic Energy | -48.1869 | eV |
| Coulomb (Steric+OrbInt) Energy | 133.5062 | eV |
| XC Energy | -135.4987 | eV |
| Solvation | -13.3351 | eV |
| Total Bonding Energy | -189.0168 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018597 |
| Orthogonalized Fragments: | 0.00017353175856 |
| SCF: | 0.00006512890914 |
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 |
|---|---|---|---|---|---|
| 188.73021713 | -19.05125360 | -17.27463635 | -29.15908693 | -267.99537999 | -159.57113019 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.687390 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.773 | 36.366 | 106.446 | 188.585 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 55.393 | 57.170 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 89.081 | 95.043 | |
| G (kJ.mol-1 // kcal.mol-1) | -18230.9 // -4357.3 |
Timing
| Factor | |
|---|---|
| Cpu | 2404.11 |
| System | 408.58 |
| Elapsed | 2917.12 |
Report data
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