GENERAL INFO

Title: MoO3_3H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26314
Program: ADF 2019
Author: Petrus, Enric
Formula: H6MoO6
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: 0

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 -44.3941 eV
Kinetic Energy 21.2462 eV
Coulomb (Steric+OrbInt) Energy 7.7482 eV
XC Energy -57.3676 eV
Solvation -1.9588 eV
Total Bonding Energy -74.7261 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006630
Orthogonalized Fragments: 0.00003278554373
SCF: 0.00003852303049

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
-1.94742870 -14.01368889 11.49143286 3.65814252 -6.98159287 -1.71071381

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.145211 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.783 28.661 42.369 112.813
Internal Energy (kcal.mol-1): 0.889 0.889 56.456 58.233
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 37.112 43.074
G (kJ.mol-1 // kcal.mol-1) -7104.6 // -1698


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