GENERAL INFO
| Title: | IR+RAMAN_B-α-AsV3W9O39 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88380 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | AsO39V3W9 |
| 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: | 1768.191863 | |
| COSMO surface volume: | 5009.404702 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -13.959608 | eV |
| Kinetic Energy | 15.539497 | eV |
| Coulomb (Steric+OrbInt) Energy | -2.262346 | eV |
| XC Energy | -14.537106 | eV |
| Solvation | -1.569317 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -16.788879 | eV |
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 |
|---|---|---|---|---|---|
| -2.185691 | 0.000000 | 0.000002 | -2.185696 | -0.000000 | 4.371387 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.134817 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 0.000079 | 0.000063 | 0.000351 | 0.000493 |
| Internal Energy (cal.mol-1.K-1): | 0.001416 | 0.001416 | 0.192767 | 0.195600 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 0.000005 | 0.000005 | 0.000348 | 0.000357 | |
| G (kJ.mol-1 // kcal.mol-1) | -1616.6 // -386.4 |
Timing
| Factor | |
|---|---|
| Cpu | 545481.702475 |
| System | 665.953619 |
| Elapsed | 660554.661709 |
Input file
Report data
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