GENERAL INFO

Title: /PBE/PMo P00Mo01O04-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94544
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

Dipole moment

X Y Z Total
0.00000000 0.00000000 -3.80218020 3.80218020

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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