Title: /ADF/ADF_P303/H2 H2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10157
Program: ADF 2016
Author: Petrus, Enric
Formula: H2
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge:

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.18000
Minimum Radius for new sphere (RMINSOLV) 0.50000
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 0.2410 eV
Kinetic Energy 6.4369 eV
Coulomb (Steric+OrbInt) Energy -8.4338 eV
XC Energy -4.9655 eV
Solvation -0.0053 eV
Total Bonding Energy -6.7267 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000009
Orthogonalized Fragments: 0.00000092595300
SCF: 0.00001212234501

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
-0.27050537 0.00000000 0.00000000 -0.27050537 0.00000000 0.54101075

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.265539 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 28.080 3.098 0.000 31.179
Internal Energy (kcal.mol-1): 0.889 0.592 6.123 7.605
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 1.987 0.000 4.968
G (kJ.mol-1 // kcal.mol-1) -653.6 // -156.2


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