Title: /Tungsten/W6O22_1H W6O22_1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28686
Program: ADF 2019
Author: Petrus, Enric
Formula: HO22W6
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 -7
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 -194.9364 eV
Kinetic Energy 232.9270 eV
Coulomb (Steric+OrbInt) Energy 8.7823 eV
XC Energy -242.1162 eV
Solvation -69.6293 eV
Total Bonding Energy -264.9726 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000035084
Orthogonalized Fragments: 0.00028754015767
SCF: 0.00022176246652

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 199.08255300
quad-xy -9.91122513
quad-xz 29.33330242
quad-yy 246.72301999
quad-yz -100.05134721
quad-zz -445.80557299

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.164184 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.703 38.422 122.878 209.003
Internal Energy (kcal.mol-1): 0.889 0.889 69.273 71.051
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 113.187 119.149
G (kJ.mol-1 // kcal.mol-1) -25526.9 // -6101.1

Timing

Factor
Cpu 6191.85
System 580.04
Elapsed 7020.46


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