GENERAL INFO

Title: /PBE/Nb Nb01O03-3H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94634
Program: ADF 2019
Author: Buils, Jordi
Formula: H3NbO3
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 -27.0189 eV
Kinetic Energy 18.1922 eV
Coulomb (Steric+OrbInt) Energy 4.7758 eV
XC Energy -16.6395 eV
Solvation -11.9683 eV
Total Bonding Energy -32.6587 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000005471
Orthogonalized Fragments: 0.00002015295783
SCF: 0.00002155463242

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
19.99052987 10.34643609 32.23870590 39.31925969

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.04483901 18.52084379 75.12381862 -54.66491190 35.58585578 60.70975091

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.930499 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.803 25.597 16.905 83.305
Internal Energy (kcal.mol-1): 0.889 0.889 25.105 26.882
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 16.760 22.721
G (kJ.mol-1 // kcal.mol-1) -3140.1 // -750.5

Timing

Factor
Cpu 265.42
System 39.26
Elapsed 313.99


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