Title: SiW10_mono-Prod1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33669
Program: ADF 2016
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 -588.5490 eV
Kinetic Energy 635.0586 eV
Coulomb (Steric+OrbInt) Energy -62.7907 eV
XC Energy -625.7987 eV
Solvation -37.3433 eV
Dispersion Energy -13.8855 eV
Total Bonding Energy -693.3086 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062141
Orthogonalized Fragments: 0.00067620744718
SCF: 0.00076860450109

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 -314.66733267
quad-xy 135.03012567
quad-xz -348.97564447
quad-yy 204.95088921
quad-yz 86.87387663
quad-zz 109.71644346

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 13.075860 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.627 42.575 276.448 368.650
Internal Energy (kcal.mol-1): 0.889 0.889 346.634 348.412
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 287.789 293.750
G (kJ.mol-1 // kcal.mol-1) -65893.7 // -15749


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