GENERAL INFO

Title: /Minima_Calculations/H4O2 H4O2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59146
Program: ADF 2019
Author: Petrus, Enric
Formula: H4O2
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

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 -14.0237 eV
Kinetic Energy 23.5681 eV
Coulomb (Steric+OrbInt) Energy -12.8651 eV
XC Energy -25.0590 eV
Solvation -0.5875 eV
Total Bonding Energy -28.9672 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000002225
Orthogonalized Fragments: 0.00000428180070
SCF: 0.00001854600582

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
9.05873688 -1.96175865 1.41971644 2.07634307 -3.17988253 -11.13507995

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.197173 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 36.674 20.993 10.983 68.650
Internal Energy (kcal.mol-1): 0.889 0.889 29.492 31.269
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 9.813 15.775
G (kJ.mol-1 // kcal.mol-1) -2747.2 // -656.6


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