GENERAL INFO

Title: /PBE/Nb Nb02O07-0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94628
Program: ADF 2019
Author: Buils, Jordi
Formula: Nb2O7
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: -4
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 -38.0111 eV
Kinetic Energy 81.1268 eV
Coulomb (Steric+OrbInt) Energy -23.3262 eV
XC Energy -79.0689 eV
Solvation -29.6098 eV
Total Bonding Energy -88.8892 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000011906
Orthogonalized Fragments: 0.00005615059863
SCF: 0.00002876058819

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
12.51992786 -88.13349234 -70.97991110 113.85257504

Quadrupole moment

XX YY ZZ XY XZ YZ
271.65079946 54.18334330 62.39270394 -216.45147940 -313.97221420 -55.19932006

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.493222 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.971 31.579 33.967 108.517
Internal Energy (kcal.mol-1): 0.889 0.889 16.318 18.095
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 28.628 34.590
G (kJ.mol-1 // kcal.mol-1) -8633.7 // -2063.5

Timing

Factor
Cpu 267.44
System 48.62
Elapsed 325.35


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