GENERAL INFO

Title: /Phosphomolybdates P00Mo01O04-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69164
Program: ADF 2019
Author: Buils, Jordi
Formula: H2MoO4
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: 0
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 -30.2160 eV
Kinetic Energy 43.1025 eV
Coulomb (Steric+OrbInt) Energy -25.3225 eV
XC Energy -33.8614 eV
Solvation -0.6622 eV
Total Bonding Energy -46.9596 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
7.59697507 -3.36084229 -0.00000000 -9.60264174 0.00000000 2.00566667

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.832542 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.191 25.132 15.811 82.133
Internal Energy (kcal.mol-1): 0.889 0.889 21.912 23.690
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 16.895 22.857
G (kJ.mol-1 // kcal.mol-1) -4531.8 // -1083.1

Timing

Factor
Cpu 73.94
System 27.18
Elapsed 106.49


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