GENERAL INFO
| Title: | IR_B-α-PV3W9O39 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88371 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | O39PV3W9 |
| 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: | 1764.25473911 | |
| COSMO surface volume: | 5002.72714434 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -382.825109 | eV |
| Kinetic Energy | 420.034707 | eV |
| Coulomb (Steric+OrbInt) Energy | -55.908848 | eV |
| XC Energy | -397.521430 | eV |
| Solvation | -42.758360 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -458.979050 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000110935 |
| Orthogonalized Fragments: | 0.00009665689720 |
| SCF: | 0.00004783575501 |
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 |
|---|---|---|---|
| -0.05542024 | -0.38272623 | -0.49798469 | 0.628067 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -0.49803461 | 0.15768647 | 0.10327866 | 0.58617505 | 0.72465903 | -0.08814044 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.717499 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.265779 | 41.403084 | 218.687098 | 309.362237 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 121.793051 | 123.570504 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 216.660242 | 222.627859 | |
| G (kJ.mol-1 // kcal.mol-1) | -44151.2 // -10552.4 |
Timing
| Factor | |
|---|---|
| Cpu | 142746.65310800 |
| System | 592.97705800 |
| Elapsed | 144998.40114307 |
Input file
Report data
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