GENERAL INFO
| Title: | /test_calculations/T100 Mo02O07_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96931 |
| Program: | AMS 2021.101 |
| Author: | Junkers, Laura S. |
| Formula: | Mo2O7 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 373.150000 K |
| Pressure | 98.692327 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) | 1.95000 | Å |
| Dielectric Constant (EPSL) | 55.76000 | |
| 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: | 619.00660654 | |
| COSMO surface volume: | 1094.96453674 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -46.832488 | eV |
| Kinetic Energy | 78.195363 | eV |
| Coulomb (Steric+OrbInt) Energy | -41.728796 | eV |
| XC Energy | -63.225687 | eV |
| Solvation | -7.484359 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -81.075965 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015771 |
| Orthogonalized Fragments: | 0.00006847159851 |
| SCF: | 0.00003725978946 |
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 |
|---|---|---|---|
| 2.55539256 | -17.19176732 | -13.78542553 | 22.036216 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 132.90598660 | 28.07994155 | 31.90797728 | -106.69842650 | -153.20409592 | -26.20756010 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.554995 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 373.15 | Entropy (cal.mol-1.K-1): | 35.058962 | 32.059466 | 37.964331 | 105.089034 |
| Internal Energy (kcal.mol-1): | 1.112292 | 1.112292 | 19.539124 | 21.763702 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 30.020060 | 35.981401 | |
| G (kJ.mol-1 // kcal.mol-1) | -7892.5 // -1886.4 |
Timing
| Factor | |
|---|---|
| Cpu | 931.44139900 |
| System | 7.74082300 |
| Elapsed | 950.67749691 |
Input file
Report data
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