GENERAL INFO

Title: /PBE/Nb Nb01O05-3H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94631
Program: ADF 2019
Author: Buils, Jordi
Formula: H3NbO5
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 -30.3404 eV
Kinetic Energy 58.2567 eV
Coulomb (Steric+OrbInt) Energy -25.9916 eV
XC Energy -59.0478 eV
Solvation -9.2737 eV
Total Bonding Energy -66.3969 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007652
Orthogonalized Fragments: 0.00002593716551
SCF: 0.00002574396857

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
-14.81158501 -10.77470244 -27.89919173 33.37427396

Quadrupole moment

XX YY ZZ XY XZ YZ
16.72180390 -20.13299695 -50.97998722 31.48561851 -32.61064557 -48.20742241

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.146100 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.402 27.704 24.588 93.693
Internal Energy (kcal.mol-1): 0.889 0.889 30.469 32.247
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 25.334 31.295
G (kJ.mol-1 // kcal.mol-1) -6385.8 // -1526.2

Timing

Factor
Cpu 382.29
System 57.89
Elapsed 454.24


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