GENERAL INFO
| Title: | IR_A-α-BiV3W9O40 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88370 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | BiO40V3W9 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(3V) |
| 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: | 1786.11621093 | |
| COSMO surface volume: | 5081.29005127 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -385.545357 | eV |
| Kinetic Energy | 407.256518 | eV |
| Coulomb (Steric+OrbInt) Energy | -37.010548 | eV |
| XC Energy | -399.253879 | eV |
| Solvation | -42.478763 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -457.032039 | eV |
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 |
|---|---|---|---|
| -0.00000047 | -0.00000000 | -0.50612457 | 0.506125 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.81720843 | 0.00000000 | -0.00000251 | 0.81720153 | 0.00000000 | -1.63440996 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.634359 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.491683 | 39.294652 | 233.182570 | 321.968905 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 121.502477 | 123.279929 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 223.180067 | 229.141408 | |
| G (kJ.mol-1 // kcal.mol-1) | -43980.2 // -10511.5 |
Timing
| Factor | |
|---|---|
| Cpu | 67874.56989500 |
| System | 306.25513900 |
| Elapsed | 137016.67097688 |
Input file
Report data
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