GENERAL INFO

Title: /PBE/W W01O04-1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94736
Program: ADF 2019
Author: Buils, Jordi
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

Dipole moment

X Y Z Total
2.23738637 -2.14403638 -13.62726791 13.97516441

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


Report data Creative Commons License
This HTML file Creative Commons License