GENERAL INFO
| Title: | /test_calculations/T100 Mo06O20_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96929 |
| Program: | AMS 2021.101 |
| Author: | Junkers, Laura S. |
| Formula: | Mo6O20 |
| 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: | -4 |
| 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: | 1237.02812396 | |
| COSMO surface volume: | 2907.88783321 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -150.308861 | eV |
| Kinetic Energy | 217.191165 | eV |
| Coulomb (Steric+OrbInt) Energy | -98.515372 | eV |
| XC Energy | -174.571268 | eV |
| Solvation | -21.916659 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -228.121006 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000046448 |
| Orthogonalized Fragments: | 0.00020413705906 |
| SCF: | 0.00009230939018 |
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 |
|---|---|---|---|
| -37.61596562 | -39.92969106 | -68.55672729 | 79.337287 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 457.44215703 | -582.67729190 | -990.35803583 | 297.65718407 | -1040.93921225 | -755.09934109 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.736627 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 373.15 | Entropy (cal.mol-1.K-1): | 38.284361 | 38.278086 | 156.111840 | 232.674288 |
| Internal Energy (kcal.mol-1): | 1.112292 | 1.112292 | 67.047745 | 69.272323 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 114.037321 | 119.998662 | |
| G (kJ.mol-1 // kcal.mol-1) | -22080.7 // -5277.4 |
Timing
| Factor | |
|---|---|
| Cpu | 23348.46549300 |
| System | 77.33524300 |
| Elapsed | 23610.50954890 |
Input file
Report data
This HTML file
