Title: /Tungsten/W10O32_0H W10O32_0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28697
Program: ADF 2019
Author: Petrus, Enric
Formula: O32W10
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 -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 -330.6756 eV
Kinetic Energy 338.5795 eV
Coulomb (Steric+OrbInt) Energy -43.8520 eV
XC Energy -321.6339 eV
Solvation -19.7494 eV
Total Bonding Energy -377.3314 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053482
Orthogonalized Fragments: 0.00037734624030
SCF: 0.00026196829507

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 37.94508707
quad-xy -59.99335869
quad-xz 49.28658858
quad-yy -36.58574386
quad-yz 88.57339080
quad-zz -1.35934321

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.922216 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.130 40.818 183.957 273.906
Internal Energy (kcal.mol-1): 0.889 0.889 96.853 98.630
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.298 180.260
G (kJ.mol-1 // kcal.mol-1) -36333.5 // -8683.9

Timing

Factor
Cpu 23893.70
System 351.70
Elapsed 24714.71


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