GENERAL INFO

Title: /Phosphomolybdates P01Mo00O04-1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69135
Program: ADF 2019
Author: Buils, Jordi
Formula: HO4P
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
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 -32.9971 eV
Kinetic Energy 33.5267 eV
Coulomb (Steric+OrbInt) Energy 15.6032 eV
XC Energy -52.0934 eV
Solvation -10.3902 eV
Total Bonding Energy -46.3509 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004741
Orthogonalized Fragments: 0.00005172483267
SCF: 0.00002955905605

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
7.21226625 0.70240623 7.90797141 0.56812772 -2.69382622 -7.78039397

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.654419 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 39.595 25.613 8.076 73.285
Internal Energy (kcal.mol-1): 0.889 0.889 16.612 18.390
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 11.524 17.486
G (kJ.mol-1 // kcal.mol-1) -4484.2 // -1071.7

Timing

Factor
Cpu 86.63
System 34.55
Elapsed 127.83


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