GENERAL INFO

Title: u2o4_2oh_4py
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24039
Program: ADF 2016
Author: Petrus, Enric
Formula: C20H22N6O12U2
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) 3.18000 Å
Minimum Radius for new sphere (RMINSOLV) 0.50000 Å
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 12.40000
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 -353.0696 eV
Kinetic Energy 469.1335 eV
Coulomb (Steric+OrbInt) Energy -162.4659 eV
XC Energy -366.8018 eV
Solvation -1.5594 eV
Dispersion Energy -1.4529 eV
Total Bonding Energy -416.2161 eV

MOs / SFO gross populations

AllHomo/Lumo range:

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
-79.33633829 -121.54196887 -0.36819078 89.56046967 0.00506776 -10.22413138

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 11.342872 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.624 38.542 148.418 233.583
Internal Energy (kcal.mol-1): 0.889 0.889 283.279 285.056
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 132.751 138.713
G (kJ.mol-1 // kcal.mol-1) -39255 // -9382.2


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