Title: SiW10_mono-Prod1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33670
Program: ADF 2017
Author: Mateo, Ana
Formula: C7H24B10N2O38Si3W10
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge
Multiplicity 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 37.50000
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 -588.1914 eV
Kinetic Energy 617.5235 eV
Coulomb (Steric+OrbInt) Energy -46.9746 eV
XC Energy -626.0183 eV
Solvation -36.9305 eV
Dispersion Energy -13.6717 eV
Total Bonding Energy -694.2630 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000087365
Orthogonalized Fragments: 0.00063552889474
SCF: 0.00076672188795

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -479.53405615
quad-xy 210.47612605
quad-xz -310.52409456
quad-yy 265.84835214
quad-yz 96.54492781
quad-zz 213.68570401

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 13.065851 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.627 42.746 277.192 369.564
Internal Energy (kcal.mol-1): 0.889 0.889 346.608 348.385
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 288.364 294.326
G (kJ.mol-1 // kcal.mol-1) -65987.1 // -15771.3


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