GENERAL INFO
| Title: | /test_calculations/T200 Mo01O04_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96922 |
| Program: | AMS 2021.101 |
| Author: | Junkers, Laura S. |
| Formula: | MoO4 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 473.150000 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) | 2.01700 | Å |
| Dielectric Constant (EPSL) | 35.11000 | |
| 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: | 387.85792957 | |
| COSMO surface volume: | 603.02519954 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -22.975805 | eV |
| Kinetic Energy | 44.212993 | eV |
| Coulomb (Steric+OrbInt) Energy | -18.439836 | eV |
| XC Energy | -40.912620 | eV |
| Solvation | -9.233372 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -47.348639 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008415 |
| Orthogonalized Fragments: | 0.00004289937801 |
| SCF: | 0.00002216104964 |
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 |
|---|---|---|---|
| -0.88667883 | -4.67080504 | -10.50734168 | 11.498724 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 32.66414581 | -3.13263641 | -6.97565803 | 16.91177566 | -36.79633281 | -49.57592147 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.287539 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 473.15 | Entropy (cal.mol-1.K-1): | 34.324776 | 27.673174 | 14.137791 | 76.135741 |
| Internal Energy (kcal.mol-1): | 1.410372 | 1.410372 | 10.449296 | 13.270040 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 14.294669 | 20.256010 | |
| G (kJ.mol-1 // kcal.mol-1) | -4659.7 // -1113.7 |
Timing
| Factor | |
|---|---|
| Cpu | 184.96988000 |
| System | 3.21151100 |
| Elapsed | 191.14652491 |
Input file
Report data
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