Title: Mo5O17_2H_BLYP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26196
Program: ADF 2019
Author: Petrus, Enric
Formula: H2Mo5O17
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 LYP )
Exchange only == 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: -2
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
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 -125.6131 eV
Kinetic Energy -52.9188 eV
Coulomb (Steric+OrbInt) Energy 127.5796 eV
XC Energy -124.8295 eV
Solvation -5.9348 eV
Total Bonding Energy -181.7166 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018687
Orthogonalized Fragments: 0.00016441675335
SCF: 0.00006399451558

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
132.25042487 -11.58976111 -4.59468236 -5.92969694 -169.90247572 -126.32072793

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.938602 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.777 36.548 107.244 189.569
Internal Energy (kcal.mol-1): 0.889 0.889 61.695 63.473
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 91.943 97.905
G (kJ.mol-1 // kcal.mol-1) -17501.4 // -4182.9

Timing

Factor
Cpu 3930.35
System 632.73
Elapsed 4758.13


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