GENERAL INFO
| Title: | /test_calculations/T50 Mo01O04_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96937 |
| 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 | 323.150000 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) | 1.93100 | Å |
| Dielectric Constant (EPSL) | 70.27000 | |
| 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: | 387.38866169 | |
| COSMO surface volume: | 600.87660539 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -22.984559 | eV |
| Kinetic Energy | 44.291911 | eV |
| Coulomb (Steric+OrbInt) Energy | -18.485839 | eV |
| XC Energy | -40.935634 | eV |
| Solvation | -9.374762 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -47.488895 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008415 |
| Orthogonalized Fragments: | 0.00004291584358 |
| SCF: | 0.00002216837215 |
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 |
|---|---|---|---|
| -0.88678372 | -4.67069125 | -10.50729183 | 11.498632 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 32.66372895 | -3.13333954 | -6.97655539 | 16.91214940 | -36.79529147 | -49.57587835 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.287394 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 323.15 | Entropy (cal.mol-1.K-1): | 32.429697 | 26.537381 | 9.155365 | 68.122443 |
| Internal Energy (kcal.mol-1): | 0.963246 | 0.963246 | 8.473664 | 10.400162 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 11.721879 | 17.683221 | |
| G (kJ.mol-1 // kcal.mol-1) | -4627.9 // -1106.1 |
Timing
| Factor | |
|---|---|
| Cpu | 165.32286700 |
| System | 2.71258700 |
| Elapsed | 170.97937298 |
Input file
Report data
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