GENERAL INFO

Title: /PBE/AsMo As01Mo00O04-3H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94476
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO4
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
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 -34.7226 eV
Kinetic Energy 41.2876 eV
Coulomb (Steric+OrbInt) Energy -6.9094 eV
XC Energy -40.9782 eV
Solvation -0.7459 eV
Total Bonding Energy -42.0686 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000005266
Orthogonalized Fragments: 0.00004160787110
SCF: 0.00002748388421

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
-2.99767440 3.17473325 -0.64737625 4.41407736

Quadrupole moment

XX YY ZZ XY XZ YZ
3.92615428 5.54227354 -3.00439560 -3.53749816 2.78576067 -0.38865611

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.133329 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.762 26.297 22.093 89.152
Internal Energy (kcal.mol-1): 0.889 0.889 29.484 31.261
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 18.866 24.828
G (kJ.mol-1 // kcal.mol-1) -4036.9 // -964.9

Timing

Factor
Cpu 107.62
System 40.73
Elapsed 156.07


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