GENERAL INFO
| Title: | /test_calculations/T250 Mo06O20_0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96914 |
| 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 | 523.150000 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) | 2.07000 | Å |
| Dielectric Constant (EPSL) | 27.43000 | |
| 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: | 1238.92501334 | |
| COSMO surface volume: | 2943.27495660 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -150.242706 | eV |
| Kinetic Energy | 216.992215 | eV |
| Coulomb (Steric+OrbInt) Energy | -98.479261 | eV |
| XC Energy | -174.500414 | eV |
| Solvation | -21.462011 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -227.692166 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000046448 |
| Orthogonalized Fragments: | 0.00020384858313 |
| SCF: | 0.00009222431315 |
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 |
|---|---|---|---|
| -37.62138612 | -39.93174659 | -68.55098758 | 79.333362 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 457.90621934 | -582.58494193 | -990.51715210 | 296.23502799 | -1040.74377217 | -754.14124733 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.737785 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 523.15 | Entropy (cal.mol-1.K-1): | 39.959812 | 39.294652 | 196.843489 | 276.097952 |
| Internal Energy (kcal.mol-1): | 1.559412 | 1.559412 | 85.150512 | 88.269336 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 125.765476 | 131.726817 | |
| G (kJ.mol-1 // kcal.mol-1) | -22199.6 // -5305.8 |
Timing
| Factor | |
|---|---|
| Cpu | 23421.61637300 |
| System | 84.52015000 |
| Elapsed | 23657.00297618 |
Input file
Report data
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