Title: /Tungsten/W6O20_0H W6O20_0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28667
Program: ADF 2019
Author: Petrus, Enric
Formula: O20W6
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 -4
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 -187.0349 eV
Kinetic Energy 216.9592 eV
Coulomb (Steric+OrbInt) Energy -40.7433 eV
XC Energy -204.5988 eV
Solvation -22.0490 eV
Total Bonding Energy -237.4669 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000032810
Orthogonalized Fragments: 0.00024475009123
SCF: 0.00022377049004

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 456.34253786
quad-xy -584.79246845
quad-xz -992.60414739
quad-yy 300.91623173
quad-yz -1044.08504079
quad-zz -757.25876959

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.750789 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.634 38.742 120.728 207.104
Internal Energy (kcal.mol-1): 0.889 0.889 58.093 59.870
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 99.535 105.497
G (kJ.mol-1 // kcal.mol-1) -22917.4 // -5477.4

Timing

Factor
Cpu 5566.86
System 489.17
Elapsed 6248.12


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