Title: /Molybdenum/Mo18O65_16H Mo18O65_16H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28786
Program: ADF 2019
Author: Petrus, Enric
Formula: H16Mo18O65
Calculation type: Single point (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Temperature 298.150000 K
Pressure 1.000000 atm


Atomic coordinates [Å]


Charge: -6

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 -518.7561 eV
Kinetic Energy -243.9749 eV
Coulomb (Steric+OrbInt) Energy 594.8104 eV
XC Energy -526.7608 eV
Solvation -35.6122 eV
Total Bonding Energy -730.2937 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071753
Orthogonalized Fragments: 0.00060262719427
SCF: 0.00031547306945

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 255.65058329
quad-xy 160.11369551
quad-xz -18.70950160
quad-yy -237.54321729
quad-yz 15.60843243
quad-zz -18.10736600

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 10.041157 eV


Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.670 43.974 441.412 535.056
Internal Energy (kcal.mol-1): 0.889 0.889 302.902 304.679
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 395.793 401.755
G (kJ.mol-1 // kcal.mol-1) -69852.8 // -16695.2

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