Title: SiW10-Reactant
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33672
Program: ADF 2017
Author: Mateo, Ana
Formula: C6H16N2O37Si3W10
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 -479.0953 eV
Kinetic Energy 508.5172 eV
Coulomb (Steric+OrbInt) Energy -72.2669 eV
XC Energy -501.3385 eV
Solvation -19.5295 eV
Dispersion Energy -11.4259 eV
Total Bonding Energy -575.1389 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000085517
Orthogonalized Fragments: 0.00063118856942
SCF: 0.00045591316302

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 82.81411907
quad-xy -30.65520013
quad-xz 6.78741417
quad-yy -23.89871857
quad-yz 8.71171082
quad-zz -58.91540050

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.613382 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.466 41.973 251.440 342.879
Internal Energy (kcal.mol-1): 0.889 0.889 261.875 263.652
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 244.074 250.036
G (kJ.mol-1 // kcal.mol-1) -54814.6 // -13101


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