GENERAL INFO
| Title: | /test_calculations/T150 Mo01O04_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96927 |
| 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 | 423.150000 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) | 1.97800 | Å |
| Dielectric Constant (EPSL) | 44.30000 | |
| 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: | 387.64567134 | |
| COSMO surface volume: | 602.05704632 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -22.979521 | eV |
| Kinetic Energy | 44.246372 | eV |
| Coulomb (Steric+OrbInt) Energy | -18.459252 | eV |
| XC Energy | -40.922383 | eV |
| Solvation | -9.292176 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -47.406952 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008415 |
| Orthogonalized Fragments: | 0.00004290636523 |
| SCF: | 0.00002216411521 |
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 |
|---|---|---|---|
| -0.88671994 | -4.67076946 | -10.50732557 | 11.498695 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 32.66404463 | -3.13281448 | -6.97593317 | 16.91179871 | -36.79586654 | -49.57584334 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.287463 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 423.15 | Entropy (cal.mol-1.K-1): | 33.766292 | 27.340594 | 12.581568 | 73.694728 |
| Internal Energy (kcal.mol-1): | 1.261332 | 1.261332 | 9.749855 | 12.272519 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 13.623234 | 19.584575 | |
| G (kJ.mol-1 // kcal.mol-1) | -4649.7 // -1111.3 |
Timing
| Factor | |
|---|---|
| Cpu | 166.13574300 |
| System | 2.78857600 |
| Elapsed | 172.79907298 |
Input file
Report data
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