Title: /Tungsten/W7O24_0H W7O24_0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28701
Program: ADF 2019
Author: Petrus, Enric
Formula: O24W7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(2)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
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 -224.9522 eV
Kinetic Energy 255.9795 eV
Coulomb (Steric+OrbInt) Energy -13.9663 eV
XC Energy -254.5253 eV
Solvation -49.3519 eV
Total Bonding Energy -286.8162 eV

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
245.64942911 3.13157731 0.00000000 143.60064590 0.00000000 -389.25007500

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.114427 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.113 37.756 141.156 227.025
Internal Energy (kcal.mol-1): 0.889 0.889 70.673 72.450
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 126.023 131.984
G (kJ.mol-1 // kcal.mol-1) -27651.1 // -6608.8

Timing

Factor
Cpu 6015.76
System 371.34
Elapsed 6575.68


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