GENERAL INFO

Title: /PBE/AsMo As01Mo00O04-1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94478
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO4
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: -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 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 -26.9510 eV
Kinetic Energy 41.0044 eV
Coulomb (Steric+OrbInt) Energy 1.7898 eV
XC Energy -47.8601 eV
Solvation -10.0424 eV
Total Bonding Energy -42.0592 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000005215
Orthogonalized Fragments: 0.00003447372023
SCF: 0.00001733593022

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
0.52951997 -2.36236391 -11.88372876 12.12782601

Quadrupole moment

XX YY ZZ XY XZ YZ
7.29110846 0.70901695 8.32730386 0.23756219 -2.73901598 -7.52867065

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.557424 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.719 26.174 12.558 79.452
Internal Energy (kcal.mol-1): 0.889 0.889 15.014 16.792
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 14.121 20.082
G (kJ.mol-1 // kcal.mol-1) -4084.5 // -976.2

Timing

Factor
Cpu 68.60
System 29.71
Elapsed 103.57


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