GENERAL INFO
| Title: | /test_calculations/T100 Mo07O23_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96928 |
| Program: | AMS 2021.101 |
| Author: | Junkers, Laura S. |
| Formula: | Mo7O23 |
| 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: | 1275.82795301 | |
| COSMO surface volume: | 3193.04698808 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -178.321357 | eV |
| Kinetic Energy | 248.951175 | eV |
| Coulomb (Steric+OrbInt) Energy | -112.148403 | eV |
| XC Energy | -197.835570 | eV |
| Solvation | -21.716465 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -261.070628 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000053872 |
| Orthogonalized Fragments: | 0.00028829756012 |
| SCF: | 0.00011815536766 |
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 |
|---|---|---|---|
| -1.04870406 | 0.10656390 | 0.94735001 | 0.953325 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -61.79016770 | 1.76897766 | -7.05103050 | 9.75166614 | 3.04987035 | 52.03850156 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.021723 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 373.15 | Entropy (cal.mol-1.K-1): | 38.723618 | 38.685967 | 165.744113 | 243.159973 |
| Internal Energy (kcal.mol-1): | 1.112292 | 1.112292 | 77.236782 | 79.461360 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 131.626415 | 137.587757 | |
| G (kJ.mol-1 // kcal.mol-1) | -25233.5 // -6031 |
Timing
| Factor | |
|---|---|
| Cpu | 33631.80018900 |
| System | 89.90533200 |
| Elapsed | 33927.52670097 |
Input file
Report data
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