GENERAL INFO

Title: TaO4_3H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/30202
Program: ADF 2019
Author: Petrus, Enric
Formula: H3O4Ta
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 -34.4327 eV
Kinetic Energy 44.5986 eV
Coulomb (Steric+OrbInt) Energy -18.5000 eV
XC Energy -43.2785 eV
Solvation -0.8241 eV
Total Bonding Energy -52.4367 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000005590
Orthogonalized Fragments: 0.00003927688513
SCF: 0.00005046468020

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
-7.19924608 -15.37250515 -12.99429701 -2.16623894 -10.56642035 9.36548503

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.079006 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.425 26.800 19.523 88.748
Internal Energy (kcal.mol-1): 0.889 0.889 28.235 30.012
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 20.821 26.782
G (kJ.mol-1 // kcal.mol-1) -5042 // -1205.1

Timing

Factor
Cpu 155.47
System 52.93
Elapsed 220.61


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