Title: /L-N2Me2/STEP_4 Freq_step4_M04_S12g
Browse item: https://iochem.udg.edu:8443/browse/handle/100/213
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 4
Spin polarization : 3

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 -301.1125 eV
Kinetic Energy 343.3776 eV
Coulomb (Steric+OrbInt) Energy -61.5676 eV
XC Energy -327.1843 eV
Solvation -3.0190 eV
Dispersion Energy -1.6392 eV
Total Bonding Energy -351.1448 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000003135367
Orthogonalized Fragments: 0.00083373466372
SCF: 0.00066450240621

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 10.37347717
quad-xy -12.68563396
quad-xz -21.67127087
quad-yy 10.99214987
quad-yz -11.73017488
quad-zz -21.36562704

S**2

exact expectation value
Total S2 (S squared) 3.75000 4.05927

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 11.712850 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.293 35.559 92.380 172.233
Internal Energy (kcal.mol-1): 0.889 0.889 284.941 286.718
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 103.040 109.001
G (kJ.mol-1 // kcal.mol-1) -32893.1 // -7861.6

Timing

Factor
Cpu 180906.08
System 1686.94
Elapsed 182837.18


Report data Creative Commons License
This HTML file Creative Commons License