GENERAL INFO
| Title: | /PBE/PMo P01Mo09O31-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94514 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo9O31P |
| 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 | -264.7521 | eV |
| Kinetic Energy | 318.4052 | eV |
| Coulomb (Steric+OrbInt) Energy | -133.8139 | eV |
| XC Energy | -256.7954 | eV |
| Solvation | -5.7159 | eV |
| Total Bonding Energy | -342.6721 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000071339 |
| Orthogonalized Fragments: | 0.00037532392350 |
| SCF: | 0.00015903704602 |
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 |
|---|---|---|---|
| -12.86571743 | -7.21241401 | -0.93071203 | 14.77876266 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 12.32480158 | 17.27897604 | -11.65889613 | -9.67954869 | 5.12897606 | -2.64525289 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.160435 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.604 | 39.622 | 188.076 | 275.302 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 102.742 | 104.519 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 169.638 | 175.600 | |
| G (kJ.mol-1 // kcal.mol-1) | -32966.5 // -7879.2 |
Timing
| Factor | |
|---|---|
| Cpu | 26892.66 |
| System | 364.11 |
| Elapsed | 28374.72 |
Report data
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