GENERAL INFO

Title: /PBE/Ta Ta01O5-3H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94586
Program: ADF 2019
Author: Buils, Jordi
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

Dipole moment

X Y Z Total
-13.88509995 -11.34135922 -27.28906367 32.65142302

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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