GENERAL INFO

Title: TaO3_3H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/30197
Program: ADF 2019
Author: Petrus, Enric
Formula: H3O3Ta
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: 2
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 -31.4855 eV
Kinetic Energy 17.4605 eV
Coulomb (Steric+OrbInt) Energy 14.0217 eV
XC Energy -20.8969 eV
Solvation -12.0788 eV
Total Bonding Energy -32.9790 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004520
Orthogonalized Fragments: 0.00002141010633
SCF: 0.00003470377142

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
-11.77464252 17.74144320 72.13350172 -55.11043668 34.18001784 66.88507921

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.931535 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.226 25.656 18.273 86.155
Internal Energy (kcal.mol-1): 0.889 0.889 25.178 26.955
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 17.274 23.236
G (kJ.mol-1 // kcal.mol-1) -3174.2 // -758.7

Timing

Factor
Cpu 147.10
System 44.93
Elapsed 204.66


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