GENERAL INFO

Title: /PBE/Nb Nb05O16-0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94617
Program: ADF 2019
Author: Buils, Jordi
Formula: Nb5O16
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
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 -107.3596 eV
Kinetic Energy 181.1432 eV
Coulomb (Steric+OrbInt) Energy -28.3916 eV
XC Energy -173.3088 eV
Solvation -74.6520 eV
Total Bonding Energy -202.5689 eV

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
1.35016081 -1.19630402 -0.00000000 1.80390619

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.86221316 -0.17445100 -0.00000000 27.61802204 0.00000000 -21.75580887

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.261103 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.604 35.883 95.801 177.288
Internal Energy (kcal.mol-1): 0.889 0.889 44.160 45.937
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 86.224 92.185
G (kJ.mol-1 // kcal.mol-1) -19571.4 // -4677.7

Timing

Factor
Cpu 1766.94
System 213.40
Elapsed 2048.69


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