GENERAL INFO

Title: /PBE/V V01O04-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94680
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O4V
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 -27.2835 eV
Kinetic Energy 44.6615 eV
Coulomb (Steric+OrbInt) Energy -20.6445 eV
XC Energy -44.3410 eV
Solvation -2.9181 eV
Total Bonding Energy -50.5256 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007455
Orthogonalized Fragments: 0.00002285583474
SCF: 0.00002352552869

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
2.79223846 -5.28705014 -16.32407638 17.38461862

Quadrupole moment

XX YY ZZ XY XZ YZ
22.62940271 5.18215667 3.26841301 18.16483644 -19.09354726 -40.79423915

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.852747 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.185 26.297 13.130 79.612
Internal Energy (kcal.mol-1): 0.889 0.889 22.085 23.862
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 16.561 22.523
G (kJ.mol-1 // kcal.mol-1) -4872 // -1164.4

Timing

Factor
Cpu 88.28
System 38.71
Elapsed 133.56


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