Title: Freq_intradiol-product_S12g
Browse item: https://iochem.udg.edu:8443/browse/handle/100/210
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 : C(2V)
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 -78.3375 eV
Kinetic Energy 70.0187 eV
Coulomb (Steric+OrbInt) Energy 2.1775 eV
XC Energy -81.9096 eV
Solvation -0.7150 eV
Dispersion Energy -0.1560 eV
Total Bonding Energy -88.9219 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000172300289
Orthogonalized Fragments: 0.00078511336600
SCF: 0.00027540494469

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.)

Quadrupole Moment (Buckingham convention)

quad-xx 2.50475940
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy -5.41055247
quad-yz 0.00000000
quad-zz 2.90579306

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.370596 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.360 27.298 13.665 81.323
Internal Energy (kcal.mol-1): 0.889 0.889 57.067 58.844
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 19.172 25.133
G (kJ.mol-1 // kcal.mol-1) -8432.4 // -2015.4

Timing

Factor
Cpu 664.99
System 5.09
Elapsed 672.90

Input file



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