GENERAL INFO
| Title: | /PBE/PMo P01Mo06O22-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94516 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo6O22P |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -2 |
| 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 | -183.4276 | eV |
| Kinetic Energy | 228.0599 | eV |
| Coulomb (Steric+OrbInt) Energy | -96.2738 | eV |
| XC Energy | -187.7224 | eV |
| Solvation | -5.7279 | eV |
| Total Bonding Energy | -245.0917 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000049042 |
| Orthogonalized Fragments: | 0.00027437455279 |
| SCF: | 0.00012313479240 |
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 |
|---|---|---|---|
| -5.22508195 | 2.57543438 | 1.81908849 | 6.10273926 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.50338125 | -27.48443812 | -28.51828511 | 14.60689513 | 34.14128612 | -17.11027638 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.335384 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.495 | 38.357 | 138.917 | 223.768 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 74.110 | 75.888 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 113.091 | 119.053 | |
| G (kJ.mol-1 // kcal.mol-1) | -23606.9 // -5642.2 |
Timing
| Factor | |
|---|---|
| Cpu | 9545.62 |
| System | 1022.32 |
| Elapsed | 10918.78 |
Report data
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