GENERAL INFO

Title: /PBE/PMo H5O2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94547
Program: ADF 2019
Author: Buils, Jordi
Formula: H5O2
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: 1
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 -18.4928 eV
Kinetic Energy 20.7078 eV
Coulomb (Steric+OrbInt) Energy -5.8363 eV
XC Energy -21.0045 eV
Solvation -3.3286 eV
Total Bonding Energy -27.9544 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000002266
Orthogonalized Fragments: 0.00000510700399
SCF: 0.00002394478296

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
2.76437042 4.18360758 1.87277206 5.35271813

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.09445376 1.58041266 1.11517234 10.29896195 -1.62840716 -5.20450819

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.493448 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 36.757 20.863 5.413 63.033
Internal Energy (kcal.mol-1): 0.889 0.889 35.848 37.626
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 8.667 14.629
G (kJ.mol-1 // kcal.mol-1) -2615.9 // -625.2

Timing

Factor
Cpu 113.26
System 35.89
Elapsed 156.59


Report data Creative Commons License
This HTML file Creative Commons License