GENERAL INFO

Title: /Minima_Calculations/W01O4H1_int W01O4H1_int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59143
Program: ADF 2019
Author: Petrus, Enric
Formula: HO4W
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 -32.2410 eV
Kinetic Energy 44.5098 eV
Coulomb (Steric+OrbInt) Energy -16.0588 eV
XC Energy -42.3987 eV
Solvation -2.8413 eV
Total Bonding Energy -49.0300 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006167
Orthogonalized Fragments: 0.00004457410422
SCF: 0.00005465838739

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
16.86176391 10.28999763 5.48062298 17.18562485 -8.58601014 -34.04738876

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.557164 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.437 26.416 13.670 82.523
Internal Energy (kcal.mol-1): 0.889 0.889 15.105 16.883
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 14.088 20.050
G (kJ.mol-1 // kcal.mol-1) -4760.5 // -1137.8

Timing

Factor
Cpu 167.67
System 39.49
Elapsed 216.32


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