Title: /L-N2Me2/STEP_6 Freq_step6_M06_S12g
Browse item: https://iochem.udg.edu:443/browse/handle/100/233
Program: ADF 2013
Author: Angelone, Davide
Formula: C 16 H 20 Fe 1 N 4 O 1
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: 1
Multiplicity: 6
Spin polarization: 5

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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.13
System 0.03
Elapsed 0.59

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.16
System 0.03
Elapsed 0.25

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.17
System 0.03
Elapsed 0.26

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.16
System 0.04
Elapsed 0.25

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.20
System 0.04
Elapsed 0.29

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -216.6417 eV
Kinetic Energy 214.0641 eV
Coulomb (Steric+OrbInt) Energy -15.4193 eV
XC Energy -242.4308 eV
Solvation -2.7302 eV
Dispersion Energy -1.1311 eV
Total Bonding Energy -264.2888 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00002509289991
Orthogonalized Fragments: 0.00167290935696
SCF: 0.00049230666293

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
29.86982482 0.00000000 0.00000000 -0.20297943 0.00000000 -29.66684539

S**2

exact expectation value
Total S2 (S squared) 8.75000 8.76385

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.240099 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.367 32.353 65.177 140.897
Internal Energy (kcal.mol-1): 0.889 0.889 223.815 225.592
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 73.717 79.679
G (kJ.mol-1 // kcal.mol-1) -24729.4 // -5910.5

Timing

Factor
Cpu 35050.56
System 79.63
Elapsed 35158.77

Input file



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