GENERAL INFO

Title: /Phosphomolybdates P00Mo02O08-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69159
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O8
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(2)
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 -56.2262 eV
Kinetic Energy 87.9388 eV
Coulomb (Steric+OrbInt) Energy -42.4273 eV
XC Energy -76.9535 eV
Solvation -7.6570 eV
Total Bonding Energy -95.3251 eV

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
-35.49013639 -10.71520466 -0.00000000 21.48072966 0.00000000 14.00940672

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.194610 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.239 30.079 42.102 115.420
Internal Energy (kcal.mol-1): 0.889 0.889 33.964 35.742
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 38.530 44.492
G (kJ.mol-1 // kcal.mol-1) -9189.4 // -2196.3

Timing

Factor
Cpu 184.00
System 58.93
Elapsed 253.55


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