GENERAL INFO

Title: /PBE/V H4O2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94684
Program: ADF 2019
Author: Buils, Jordi
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

Dipole moment

X Y Z Total
-2.72575595 0.29655771 -4.08100575 4.91653332

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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