GENERAL INFO

Title: Mo3O10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26292
Program: ADF 2019
Author: Petrus, Enric
Formula: Mo3O10
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 Å
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 -68.7052 eV
Kinetic Energy -22.9233 eV
Coulomb (Steric+OrbInt) Energy 66.0030 eV
XC Energy -78.4440 eV
Solvation -6.7650 eV
Total Bonding Energy -110.8345 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000010815
Orthogonalized Fragments: 0.00004545005964
SCF: 0.00002346795390

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
559.87344645 -231.17821321 -527.65037051 370.78872192 -678.82523697 -930.66216837

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.785750 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.226 34.411 63.061 141.698
Internal Energy (kcal.mol-1): 0.889 0.889 27.366 29.144
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 47.426 53.387
G (kJ.mol-1 // kcal.mol-1) -10746.2 // -2568.4


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