Title: /Molybdenum/Mo9O37_18H Mo9O37_18H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28729
Program: ADF 2019
Author: Petrus, Enric
Formula: H18Mo9O37
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -2

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 -300.0222 eV
Kinetic Energy -76.6640 eV
Coulomb (Steric+OrbInt) Energy 269.7795 eV
XC Energy -317.7940 eV
Solvation -6.1495 eV
Total Bonding Energy -430.8501 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000041084
Orthogonalized Fragments: 0.00031265826939
SCF: 0.00020642072189

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 71.25547104
quad-xy 15.35930713
quad-xz 37.48260749
quad-yy 23.14902370
quad-yz 68.43018501
quad-zz -94.40449475

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 8.235371 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.773 40.448 249.634 337.854
Internal Energy (kcal.mol-1): 0.889 0.889 230.897 232.675
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 230.987 236.948
G (kJ.mol-1 // kcal.mol-1) -41016.2 // -9803.1


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