GENERAL INFO

Title: /Minima_Calculations/H5O2 H5O2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59145
Program: ADF 2019
Author: Petrus, Enric
Formula: H5O2
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

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 -18.5001 eV
Kinetic Energy 20.7340 eV
Coulomb (Steric+OrbInt) Energy -5.8362 eV
XC Energy -21.0204 eV
Solvation -3.3323 eV
Total Bonding Energy -27.9549 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000002264
Orthogonalized Fragments: 0.00000510068111
SCF: 0.00002406904966

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
3.34988678 -2.36550531 -0.25924532 -0.51629120 9.32451221 -2.83359558

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.491883 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 36.757 20.859 5.831 63.447
Internal Energy (kcal.mol-1): 0.889 0.889 35.801 37.579
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 8.779 14.741
G (kJ.mol-1 // kcal.mol-1) -2616.7 // -625.4


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