GENERAL INFO

Title: /PBE/Mo Mo01O04-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94812
Program: ADF 2019
Author: Buils, Jordi
Formula: H2MoO4
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 -29.6087 eV
Kinetic Energy -1.9117 eV
Coulomb (Steric+OrbInt) Energy 17.9045 eV
XC Energy -31.5688 eV
Solvation -0.7105 eV
Total Bonding Energy -45.8952 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004354
Orthogonalized Fragments: 0.00001736290656
SCF: 0.00001680713548

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
3.97178020 0.73619448 -3.22026928 5.16596115

Quadrupole moment

XX YY ZZ XY XZ YZ
6.25427369 6.97343894 6.46413509 11.41456356 -0.34697230 -17.66883725

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.821351 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.191 26.544 17.317 85.052
Internal Energy (kcal.mol-1): 0.889 0.889 21.793 23.570
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 17.092 23.054
G (kJ.mol-1 // kcal.mol-1) -4433.2 // -1059.6


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