GENERAL INFO

Title: Mo5O16_0H_BP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26267
Program: ADF 2019
Author: Petrus, Enric
Formula: Mo5O16
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -2
Multiplicity: 1

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 -123.6048 eV
Kinetic Energy -68.4249 eV
Coulomb (Steric+OrbInt) Energy 144.3974 eV
XC Energy -119.3965 eV
Solvation -6.2629 eV
Total Bonding Energy -173.2917 eV

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
7.90686967 5.02953995 -0.00000000 5.54101306 0.00000000 -13.44788273

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.367608 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.706 35.913 95.751 177.370
Internal Energy (kcal.mol-1): 0.889 0.889 46.268 48.045
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 82.925 88.887
G (kJ.mol-1 // kcal.mol-1) -16737.9 // -4000.4

Timing

Factor
Cpu 1291.33
System 219.08
Elapsed 1567.75


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