GENERAL INFO

Title: /PBE/Ta Ta01O5-5H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94584
Program: ADF 2019
Author: Buils, Jordi
Formula: H5O5Ta
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 -43.2780 eV
Kinetic Energy 57.6558 eV
Coulomb (Steric+OrbInt) Energy -23.8961 eV
XC Energy -56.6861 eV
Solvation -0.7288 eV
Total Bonding Energy -66.9333 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006742
Orthogonalized Fragments: 0.00003257448795
SCF: 0.00004833565678

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
0.75064379 2.46456151 -1.46372452 2.96310969

Quadrupole moment

XX YY ZZ XY XZ YZ
4.39915269 14.88393443 0.23585758 1.50085442 6.04570198 -5.90000711

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.675267 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.634 27.712 32.687 103.033
Internal Energy (kcal.mol-1): 0.889 0.889 44.005 45.783
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 31.327 37.289
G (kJ.mol-1 // kcal.mol-1) -6392.6 // -1527.9

Timing

Factor
Cpu 262.15
System 77.10
Elapsed 359.16


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