GENERAL INFO
| Title: | IR_B-α-SbV3W9O39 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88367 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | O39SbV3W9 |
| Calculation type: | Geometry optimization Frequencies (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: | -6 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| 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 | |
| COSMO surface area: | 1773.33043198 | |
| COSMO surface volume: | 5023.37043751 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -380.767054 | eV |
| Kinetic Energy | 420.863081 | eV |
| Coulomb (Steric+OrbInt) Energy | -57.299825 | eV |
| XC Energy | -395.719795 | eV |
| Solvation | -42.650739 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -455.574321 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000104608 |
| Orthogonalized Fragments: | 0.00010341121110 |
| SCF: | 0.00005270570720 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.06257407 | 0.44483500 | 0.03945485 | 0.446581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.47139950 | 1.07065518 | 0.70561877 | 3.91414299 | 4.89101488 | -0.44274350 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.623464 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.372456 | 41.415634 | 224.171532 | 314.965898 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 120.340410 | 122.117869 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 219.402459 | 225.363801 | |
| G (kJ.mol-1 // kcal.mol-1) | -43835.7 // -10477 |
Timing
| Factor | |
|---|---|
| Cpu | 144730.72910500 |
| System | 548.77429600 |
| Elapsed | 146822.02450109 |
Input file
Report data
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