GENERAL INFO

Title: /PBE/W W01O04-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94735
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O4W
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 -35.9684 eV
Kinetic Energy 42.4741 eV
Coulomb (Steric+OrbInt) Energy -15.4368 eV
XC Energy -38.5987 eV
Solvation -0.8334 eV
Total Bonding Energy -48.3632 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006190
Orthogonalized Fragments: 0.00003455701817
SCF: 0.00005354758713

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
4.97059383 0.71237908 -3.09545711 5.89882545

Quadrupole moment

XX YY ZZ XY XZ YZ
6.35789553 8.28301852 9.77955342 12.27393282 0.41157331 -18.63182835

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.829970 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.449 26.506 16.747 85.702
Internal Energy (kcal.mol-1): 0.889 0.889 21.934 23.711
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 16.971 22.933
G (kJ.mol-1 // kcal.mol-1) -4671.6 // -1116.5

Timing

Factor
Cpu 210.05
System 46.44
Elapsed 268.41


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