Title: Freq_extradiol-product_S12g
Browse item: https://iochem.udg.edu:8443/browse/handle/100/209
Program: ADF 2013
Author: Angelone, Davide
Formula: C 6 H 4 O 3
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
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 0
Multiplicity 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.53000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 32.60000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -78.1891 eV
Kinetic Energy 69.4881 eV
Coulomb (Steric+OrbInt) Energy 2.8128 eV
XC Energy -81.5592 eV
Solvation -0.7421 eV
Dispersion Energy -0.1556 eV
Total Bonding Energy -88.3451 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000170575439
Orthogonalized Fragments: 0.00078101366251
SCF: 0.00027541223915

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 -3.11497175
quad-xy 0.24856151
quad-xz 0.09178005
quad-yy 1.95869375
quad-yz 0.32845027
quad-zz 1.15627800

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.374246 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.360 28.562 12.461 81.382
Internal Energy (kcal.mol-1): 0.889 0.889 57.066 58.843
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 19.110 25.071
G (kJ.mol-1 // kcal.mol-1) -8376.8 // -2002.1

Timing

Factor
Cpu 1102.25
System 8.08
Elapsed 1119.71

Input file



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