GENERAL INFO
| Title: | /test_calculations/T150 Mo06O20_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96924 |
| 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 | 423.150000 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) | 1.97800 | 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: | 1237.74934880 | |
| COSMO surface volume: | 2918.53482358 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -150.306924 | eV |
| Kinetic Energy | 217.272950 | eV |
| Coulomb (Steric+OrbInt) Energy | -98.604917 | eV |
| XC Energy | -174.576174 | eV |
| Solvation | -21.799161 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -228.014234 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000046448 |
| Orthogonalized Fragments: | 0.00020404970590 |
| SCF: | 0.00009228659511 |
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 |
|---|---|---|---|
| -37.61978222 | -39.92970571 | -68.55056192 | 79.331967 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 457.52087188 | -582.68737703 | -990.43420389 | 297.03394320 | -1040.80864755 | -754.55481508 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.736493 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 423.15 | Entropy (cal.mol-1.K-1): | 38.905596 | 38.654592 | 171.272472 | 248.838935 |
| Internal Energy (kcal.mol-1): | 1.261332 | 1.261332 | 72.882731 | 75.405389 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 118.894245 | 124.855587 | |
| G (kJ.mol-1 // kcal.mol-1) | -22121.6 // -5287.2 |
Timing
| Factor | |
|---|---|
| Cpu | 23597.14168900 |
| System | 84.57014300 |
| Elapsed | 23868.84137416 |
Input file
Report data
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