GENERAL INFO

Title: H2Mo7O23
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26318
Program: ADF 2019
Author: Petrus, Enric
Formula: H2Mo7O23
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 -182.8222 eV
Kinetic Energy -97.5558 eV
Coulomb (Steric+OrbInt) Energy 208.7435 eV
XC Energy -173.8787 eV
Solvation -6.6476 eV
Total Bonding Energy -252.1609 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000025162
Orthogonalized Fragments: 0.00023756170592
SCF: 0.00009850289012

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
-1.37581404 -4.47882999 -24.26536778 -35.55674458 1.61829784 36.93255862

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.534224 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.742 38.032 149.010 233.784
Internal Energy (kcal.mol-1): 0.889 0.889 81.785 83.562
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 127.878 133.840
G (kJ.mol-1 // kcal.mol-1) -24269.4 // -5800.5


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