GENERAL INFO

Title: /Phosphomolybdates P00Mo01O04-1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69165
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO4
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
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 -26.5653 eV
Kinetic Energy 44.7002 eV
Coulomb (Steric+OrbInt) Energy -25.3668 eV
XC Energy -37.6701 eV
Solvation -2.7331 eV
Total Bonding Energy -47.6351 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008435
Orthogonalized Fragments: 0.00002527743250
SCF: 0.00002251119543

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
4.91761011 0.90104302 -7.95381400 -9.67467045 -5.57631901 4.75706034

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.556960 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.172 26.418 13.145 80.736
Internal Energy (kcal.mol-1): 0.889 0.889 15.073 16.850
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 14.096 20.057
G (kJ.mol-1 // kcal.mol-1) -4623.8 // -1105.1

Timing

Factor
Cpu 100.24
System 41.48
Elapsed 149.15


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