GENERAL INFO

Title: /PBE/Mo Mo02O07-1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94807
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O7
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: -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 -49.0769 eV
Kinetic Energy -12.7750 eV
Coulomb (Steric+OrbInt) Energy 41.0580 eV
XC Energy -54.9714 eV
Solvation -2.6288 eV
Total Bonding Energy -78.3941 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007585
Orthogonalized Fragments: 0.00006424415087
SCF: 0.00002418919761

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
2.67914203 -30.08219839 -14.42472714 33.46922788

Quadrupole moment

XX YY ZZ XY XZ YZ
84.62030471 16.50980960 13.96741785 -107.46793268 -89.19947432 22.84762797

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.803042 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.079 31.520 40.661 115.260
Internal Energy (kcal.mol-1): 0.889 0.889 24.593 26.371
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 32.263 38.225
G (kJ.mol-1 // kcal.mol-1) -7594.8 // -1815.2


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