Title: P2W7-di-Prod1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33660
Program: ADF 2017
Author: Mateo, Ana
Formula: C8H32B20N2O64P2Si2W17
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

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 -966.7149 eV
Kinetic Energy 997.3551 eV
Coulomb (Steric+OrbInt) Energy -30.8261 eV
XC Energy -998.5782 eV
Solvation -81.3913 eV
Dispersion Energy -24.1507 eV
Total Bonding Energy -1104.3061 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000122016
Orthogonalized Fragments: 0.00112185340680
SCF: 0.00130341502497

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 -4339.73692902
quad-xy 1948.55900044
quad-xz -1289.65638034
quad-yy 1878.43213081
quad-yz 538.01826758
quad-zz 2461.30479820

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 18.943436 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 51.160 45.636 441.727 538.523
Internal Energy (kcal.mol-1): 0.889 0.889 509.330 511.107
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 463.176 469.137
G (kJ.mol-1 // kcal.mol-1) -105080.2 // -25114.8


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