GENERAL INFO

Title: /PBE/PMo H4O2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94548
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

Dipole moment

X Y Z Total
-2.75053942 0.43396431 -4.05114117 4.91584549

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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