GENERAL INFO

Title: /PBE/PMo P00Mo02O07-0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94543
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo2O7
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 -46.7834 eV
Kinetic Energy 77.9586 eV
Coulomb (Steric+OrbInt) Energy -41.5820 eV
XC Energy -63.2147 eV
Solvation -7.4995 eV
Total Bonding Energy -81.1211 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000015772
Orthogonalized Fragments: 0.00004922943053
SCF: 0.00003530523532

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
-3.28659572 -40.44262170 5.98054017 41.01431728

Quadrupole moment

XX YY ZZ XY XZ YZ
45.81341879 -39.78518999 4.92214491 -123.45370962 30.48011017 77.64029083

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.551333 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.069 31.472 25.169 99.710
Internal Energy (kcal.mol-1): 0.889 0.889 16.781 18.559
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 25.021 30.983
G (kJ.mol-1 // kcal.mol-1) -7871.2 // -1881.3

Timing

Factor
Cpu 249.46
System 89.95
Elapsed 356.83


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