GENERAL INFO

Title: /PBE/Ta Ta01O4-4H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94587
Program: ADF 2019
Author: Buils, Jordi
Formula: H4O4Ta
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: 1
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 -38.3683 eV
Kinetic Energy 41.7259 eV
Coulomb (Steric+OrbInt) Energy -11.9821 eV
XC Energy -39.3645 eV
Solvation -3.2210 eV
Total Bonding Energy -51.2099 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000005616
Orthogonalized Fragments: 0.00004310333743
SCF: 0.00005782453152

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
10.81667402 4.44022099 16.62638253 20.32615545

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.16432642 9.90123066 35.52927098 -31.12166130 20.61802326 35.28598772

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.264941 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.437 26.844 22.326 91.607
Internal Energy (kcal.mol-1): 0.889 0.889 33.778 35.556
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 22.913 28.874
G (kJ.mol-1 // kcal.mol-1) -4904 // -1172.1

Timing

Factor
Cpu 201.50
System 63.94
Elapsed 281.08


Report data Creative Commons License
This HTML file Creative Commons License