GENERAL INFO

Title: H2Mo5O16
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26289
Program: ADF 2019
Author: Petrus, Enric
Formula: H2Mo5O16
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -131.1719 eV
Kinetic Energy -81.6273 eV
Coulomb (Steric+OrbInt) Energy 154.3365 eV
XC Energy -111.7198 eV
Solvation -1.1242 eV
Total Bonding Energy -171.3066 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017510
Orthogonalized Fragments: 0.00016405082662
SCF: 0.00007034092810

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.93767538 0.76244420 0.12309291 -25.74568753 12.81222937 37.68336291

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.900178 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.714 35.948 103.283 184.946
Internal Energy (kcal.mol-1): 0.889 0.889 59.743 61.521
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 88.399 94.360
G (kJ.mol-1 // kcal.mol-1) -16499.4 // -3943.5


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