GENERAL INFO

Title: /PBE/Nb H6O3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94636
Program: ADF 2019
Author: Buils, Jordi
Formula: H6O3
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 -21.4767 eV
Kinetic Energy 35.9200 eV
Coulomb (Steric+OrbInt) Energy -19.2559 eV
XC Energy -37.9026 eV
Solvation -0.8526 eV
Total Bonding Energy -43.5678 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000003351
Orthogonalized Fragments: 0.00000645130293
SCF: 0.00002813743347

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
4.63292947 -3.34080585 -4.91382371 7.53463222

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.69612445 -4.00018253 -9.59560702 -6.28507330 6.31824764 8.98119775

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.858614 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 37.883 25.618 20.288 83.789
Internal Energy (kcal.mol-1): 0.889 0.889 46.369 48.147
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 18.492 24.453
G (kJ.mol-1 // kcal.mol-1) -4104.3 // -980.9

Timing

Factor
Cpu 168.57
System 57.00
Elapsed 235.84


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