GENERAL INFO

Title: /Water H4O2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69168
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
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 -14.0389 eV
Kinetic Energy 23.6072 eV
Coulomb (Steric+OrbInt) Energy -12.8785 eV
XC Energy -25.0654 eV
Solvation -0.5925 eV
Total Bonding Energy -28.9681 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000002227
Orthogonalized Fragments: 0.00000428601295
SCF: 0.00001860545396

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
8.96421892 -2.64573623 1.26649147 2.04865276 -3.10508616 -11.01287168

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.201983 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 36.674 21.003 9.515 67.193
Internal Energy (kcal.mol-1): 0.889 0.889 29.545 31.323
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 9.620 15.581
G (kJ.mol-1 // kcal.mol-1) -2745.3 // -656.1

Timing

Factor
Cpu 55.01
System 12.25
Elapsed 70.33


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