Title: Nb24O72_10H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/30288
Program: ADF 2019
Author: Petrus, Enric
Formula: H10Nb24O72
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: -14
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
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 -589.1386 eV
Kinetic Energy 845.2273 eV
Coulomb (Steric+OrbInt) Energy -285.6133 eV
XC Energy -726.3956 eV
Solvation -168.2477 eV
Total Bonding Energy -924.1678 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000131529
Orthogonalized Fragments: 0.00084840952352
SCF: 0.00032822991360

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.73889933 -94.89190027 -157.68214630 -705.98438141 580.73660312 1039.72328074

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.120855 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 50.222 45.918 463.318 559.458
Internal Energy (kcal.mol-1): 0.889 0.889 284.107 285.884
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 436.525 442.487
G (kJ.mol-1 // kcal.mol-1) -88667.9 // -21192.1

Timing

Factor
Cpu 153248.63
System 4251.13
Elapsed 160009.91


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