Title: /L-N2Me2/STEP_4 Freq_step4_M02_S12g
Browse item: https://iochem.udg.edu:8443/browse/handle/100/211
Program: ADF 2014
Author: Angelone, Davide
Formula: C 22 H 24 Fe 1 N 4 O 4
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 1
Multiplicity 2
Spin polarization : 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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -301.6692 eV
Kinetic Energy 336.2649 eV
Coulomb (Steric+OrbInt) Energy -55.9522 eV
XC Energy -325.8024 eV
Solvation -2.8671 eV
Dispersion Energy -1.6717 eV
Total Bonding Energy -351.6977 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000003135361
Orthogonalized Fragments: 0.00082807151070
SCF: 0.00066815615468

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 25.49169190
quad-xy -14.61667638
quad-xz 11.37962275
quad-yy -10.08179358
quad-yz -20.70208445
quad-zz -15.40989831

S**2

exact expectation value
Total S2 (S squared) 0.75000 1.66670

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 11.681026 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.293 35.568 89.101 168.962
Internal Energy (kcal.mol-1): 0.889 0.889 284.055 285.833
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 102.435 108.396
G (kJ.mol-1 // kcal.mol-1) -32946 // -7874.3

Timing

Factor
Cpu 174862.46
System 1459.70
Elapsed 176277.11


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