Title: frq_sc_2_3_2219620_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5021
Program: ADF 2019
Author: Swart, Marcel
Formula: C16H35FeN5O
Calculation type: Single point (Solvation)
Method(s): DFT ( 4. 2. 1 )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 2
Multiplicity: 3
Spin polarization: 2

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000
Dielectric Constant (EPSL) 37.50000
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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -237.3009 eV
Kinetic Energy 306.6902 eV
Coulomb (Steric+OrbInt) Energy -94.1720 eV
XC Energy -276.8410 eV
Solvation -6.3070 eV
Dispersion Energy -4.7839 eV
Total Bonding Energy -312.7144 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000297218
Orthogonalized Fragments: 0.00041254681483
SCF: 0.00037736886831

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.25151197 0.02212432 -0.40316313 -0.15530599 -0.03631784 1.40681796

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.03733

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 14.028499 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.612 34.028 77.791 155.431
Internal Energy (kcal.mol-1): 0.889 0.889 336.591 338.369
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 93.828 99.790
G (kJ.mol-1 // kcal.mol-1) -28948 // -6918.7

Timing

Factor
Cpu 28592.67
System 406.97
Elapsed 29249.68


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