Title: /Tungsten/W5O16_2H W5O16_2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28704
Program: ADF 2019
Author: Petrus, Enric
Formula: H2O16W5
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
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 -165.7174 eV
Kinetic Energy 163.6627 eV
Coulomb (Steric+OrbInt) Energy -32.2281 eV
XC Energy -149.2902 eV
Solvation -1.1100 eV
Total Bonding Energy -184.6830 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000026691
Orthogonalized Fragments: 0.00020686810492
SCF: 0.00019309472175

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.86131272 0.25982672 1.32477580 -24.82776212 7.21522811 28.68907484

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.979587 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.069 36.962 96.556 180.587
Internal Energy (kcal.mol-1): 0.889 0.889 60.692 62.470
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 86.459 92.420
G (kJ.mol-1 // kcal.mol-1) -17780.6 // -4249.7

Timing

Factor
Cpu 11000.66
System 788.57
Elapsed 12287.01


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