GENERAL INFO

Title: TaO5_3H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/30201
Program: ADF 2019
Author: Petrus, Enric
Formula: H3O5Ta
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 -35.3088 eV
Kinetic Energy 57.4885 eV
Coulomb (Steric+OrbInt) Energy -16.3390 eV
XC Energy -63.2132 eV
Solvation -9.4058 eV
Total Bonding Energy -66.7783 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006694
Orthogonalized Fragments: 0.00002809795038
SCF: 0.00004054958376

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
18.70013117 -20.07320209 -46.88600218 26.74599247 -32.19383985 -45.44612364

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.148211 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.611 27.670 19.364 89.645
Internal Energy (kcal.mol-1): 0.889 0.889 29.970 31.747
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 23.250 29.212
G (kJ.mol-1 // kcal.mol-1) -6419.6 // -1534.3

Timing

Factor
Cpu 351.19
System 99.69
Elapsed 479.28


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