GENERAL INFO

Title: 2H2O_BLYP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26215
Program: ADF 2019
Author: Petrus, Enric
Formula: H4O2
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 LYP )
Exchange only == 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 -13.7828 eV
Kinetic Energy 24.1628 eV
Coulomb (Steric+OrbInt) Energy -13.7793 eV
XC Energy -24.0183 eV
Solvation -0.5828 eV
Total Bonding Energy -28.0005 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000002242
Orthogonalized Fragments: 0.00000405602073
SCF: 0.00001821026787

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
8.86526707 -2.36979359 1.31840807 2.19555024 -2.87193133 -11.06081731

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.188656 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 36.674 21.057 7.268 64.999
Internal Energy (kcal.mol-1): 0.889 0.889 28.694 30.472
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 7.924 13.886
G (kJ.mol-1 // kcal.mol-1) -2652.7 // -634

Timing

Factor
Cpu 71.49
System 15.88
Elapsed 91.94


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