GENERAL INFO
| Title: | /test_calculations/T50 Mo04O13_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96935 |
| Program: | AMS 2021.101 |
| Author: | Junkers, Laura S. |
| Formula: | Mo4O13 |
| 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: | 931.42442322 | |
| COSMO surface volume: | 1891.45451260 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -98.956319 | eV |
| Kinetic Energy | 142.386892 | eV |
| Coulomb (Steric+OrbInt) Energy | -75.183665 | eV |
| XC Energy | -109.180472 | eV |
| Solvation | -6.359957 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -147.293518 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030564 |
| Orthogonalized Fragments: | 0.00013930233493 |
| SCF: | 0.00006424673785 |
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 |
|---|---|---|---|
| -0.80691821 | -14.58341724 | -19.03002203 | 23.975358 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 161.52872793 | -28.19440366 | -9.53127384 | -15.39311740 | -198.26534186 | -146.13561053 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.119438 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 323.15 | Entropy (cal.mol-1.K-1): | 36.332806 | 35.454293 | 74.184186 | 145.965010 |
| Internal Energy (kcal.mol-1): | 0.963246 | 0.963246 | 37.735058 | 39.661557 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 62.518782 | 68.480124 | |
| G (kJ.mol-1 // kcal.mol-1) | -14240.4 // -3403.5 |
Timing
| Factor | |
|---|---|
| Cpu | 6315.03296900 |
| System | 29.90645300 |
| Elapsed | 6397.58856201 |
Input file
Report data
This HTML file
