GENERAL INFO

Title: /PBE/Nb Nb01O04-3H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94633
Program: ADF 2019
Author: Buils, Jordi
Formula: H3NbO4
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: 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 -29.5060 eV
Kinetic Energy 46.1111 eV
Coulomb (Steric+OrbInt) Energy -28.6810 eV
XC Energy -39.2723 eV
Solvation -0.7546 eV
Total Bonding Energy -52.1029 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006548
Orthogonalized Fragments: 0.00004052694015
SCF: 0.00002642005687

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
-1.81085146 -1.53313648 -0.41719448 2.40909562

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.35409127 -13.39858455 -9.93777294 -3.52210837 -9.84254977 7.87619964

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.078562 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.117 26.835 19.305 87.257
Internal Energy (kcal.mol-1): 0.889 0.889 28.193 29.971
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 20.734 26.695
G (kJ.mol-1 // kcal.mol-1) -5008.1 // -1197

Timing

Factor
Cpu 196.42
System 35.00
Elapsed 238.39


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