GENERAL INFO
| Title: | /PBE/PMo P01Mo11O39-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94507 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo11O39P |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -7 |
| 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 | -316.3342 | eV |
| Kinetic Energy | 400.3182 | eV |
| Coulomb (Steric+OrbInt) Energy | -117.8167 | eV |
| XC Energy | -348.2811 | eV |
| Solvation | -58.5446 | eV |
| Total Bonding Energy | -440.6583 | eV |
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 |
|---|---|---|---|
| 0.71408647 | -1.71172087 | 0.00000000 | 1.85469885 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -20.67559143 | -1.01149600 | 0.00000000 | 14.48767823 | -0.00000000 | 6.18791320 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.590098 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.218 | 40.541 | 222.473 | 311.232 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 118.720 | 120.497 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 211.286 | 217.248 | |
| G (kJ.mol-1 // kcal.mol-1) | -42398.7 // -10133.5 |
Timing
| Factor | |
|---|---|
| Cpu | 30899.36 |
| System | 256.35 |
| Elapsed | 31730.83 |
Report data
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