GENERAL INFO

Title: HMoO4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26302
Program: ADF 2019
Author: Petrus, Enric
Formula: HMoO4
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 -25.9312 eV
Kinetic Energy -0.2716 eV
Coulomb (Steric+OrbInt) Energy 17.7633 eV
XC Energy -35.4029 eV
Solvation -2.7282 eV
Total Bonding Energy -46.5706 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004333
Orthogonalized Fragments: 0.00003175738008
SCF: 0.00001512396663

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
17.98251681 8.70249202 4.28855900 15.08068780 -11.23222418 -33.06320462

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.543166 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.172 26.455 14.021 81.649
Internal Energy (kcal.mol-1): 0.889 0.889 14.939 16.717
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 14.305 20.267
G (kJ.mol-1 // kcal.mol-1) -4522.8 // -1081


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