Title: /2V/V_Oxidation/V_O2_H2O/V_O2_H2O_0_0 V_O2_H2O_0_0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6056
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 21 H 14 Cl 6 N 1 O 6 V 1
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]

MOLECULAR INFO

Charge
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
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
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 -293.0929 eV
Kinetic Energy 276.1405 eV
Coulomb (Steric+OrbInt) Energy -0.7685 eV
XC Energy -291.9658 eV
Solvation -1.1758 eV
Dispersion Energy -1.5305 eV
Total Bonding Energy -312.3930 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009565
Orthogonalized Fragments: 0.00001583029159
SCF: 0.00001735502026

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -41.06079108
quad-xy 36.77748642
quad-xz -27.42887963
quad-yy -2.34165624
quad-yz 8.50148458
quad-zz 43.40244733

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 8.410265 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.237 37.875 121.601 204.712
Internal Energy (kcal.mol-1): 0.889 0.889 212.825 214.603
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 120.244 126.206
G (kJ.mol-1 // kcal.mol-1) -29496.3 // -7049.8


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