Title: /Tungsten/W1O6_7H W1O6_7H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28698
Program: ADF 2019
Author: Petrus, Enric
Formula: H7O6W
Calculation type: Single point (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge 1
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
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 -54.6750 eV
Kinetic Energy 61.1352 eV
Coulomb (Steric+OrbInt) Energy -16.7782 eV
XC Energy -60.3349 eV
Solvation -4.4187 eV
Total Bonding Energy -75.0716 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008499
Orthogonalized Fragments: 0.00005785814544
SCF: 0.00007113121145

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -10.66932249
quad-xy -14.48279815
quad-xz -4.30421671
quad-yy 9.68881312
quad-yz 0.31873831
quad-zz 0.98050937

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.443757 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.861 28.699 31.916 103.476
Internal Energy (kcal.mol-1): 0.889 0.889 61.602 63.379
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 31.798 37.760
G (kJ.mol-1 // kcal.mol-1) -7104.7 // -1698.1

Timing

Factor
Cpu 544.49
System 66.40
Elapsed 641.54


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