GENERAL INFO

Title: HMo5O16
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26299
Program: ADF 2019
Author: Petrus, Enric
Formula: HMo5O16
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: -1

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 -128.1293 eV
Kinetic Energy -75.7737 eV
Coulomb (Steric+OrbInt) Energy 148.5219 eV
XC Energy -116.3753 eV
Solvation -1.8059 eV
Total Bonding Energy -173.5623 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017487
Orthogonalized Fragments: 0.00016707141111
SCF: 0.00006687919437

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
8.33286121 0.22600456 -0.60215135 -6.59664020 1.65479634 -1.73622101

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.638373 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.710 35.889 98.116 179.715
Internal Energy (kcal.mol-1): 0.889 0.889 53.171 54.948
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 85.147 91.108
G (kJ.mol-1 // kcal.mol-1) -16738 // -4000.5


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