GENERAL INFO
| Title: | Mo5O17_1H_BLYP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26197 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | HMo5O17 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 LYP ) | Exchange only == 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 | -120.8157 | eV |
| Kinetic Energy | -49.4021 | eV |
| Coulomb (Steric+OrbInt) Energy | 129.4694 | eV |
| XC Energy | -128.6241 | eV |
| Solvation | -13.1085 | eV |
| Total Bonding Energy | -182.4810 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018646 |
| Orthogonalized Fragments: | 0.00017114422414 |
| SCF: | 0.00006096571768 |
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 |
|---|---|---|---|---|---|
| 183.24293940 | -16.08134001 | -18.70597719 | -32.60806687 | -252.90741251 | -150.63487253 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.643740 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.773 | 36.613 | 109.921 | 192.307 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 54.973 | 56.751 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 90.345 | 96.307 | |
| G (kJ.mol-1 // kcal.mol-1) | -17606.7 // -4208.1 |
Timing
| Factor | |
|---|---|
| Cpu | 4165.61 |
| System | 701.86 |
| Elapsed | 5078.28 |
Report data
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