Title: frq_opt_nIb_BzCl2_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4725
Program: ADF 2019
Author: Mollfulleda, Rosa
Formula: C38H30Cl4N2NiS2
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: 0
Multiplicity: 1
Spin polarization: 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.13000
Dielectric Constant (EPSL) 37.00000
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 -436.6394 eV
Kinetic Energy 430.7392 eV
Coulomb (Steric+OrbInt) Energy -26.2971 eV
XC Energy -460.0495 eV
Solvation -0.6832 eV
Dispersion Energy -2.6484 eV
Total Bonding Energy -495.5783 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000125819
Orthogonalized Fragments: 0.00046966152439
SCF: 0.00080035102906

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
-14.70555698 -3.41351202 2.11148547 19.75441598 -10.55277338 -5.04885900

S**2

exact expectation value
Total S2 (S squared) 0.00000 0.00000

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 15.451202 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.826 39.335 145.405 230.566
Internal Energy (kcal.mol-1): 0.889 0.889 378.684 380.462
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 149.825 155.787
G (kJ.mol-1 // kcal.mol-1) -46509.3 // -11116

Timing

Factor
Cpu 94008.67
System 895.91
Elapsed 95201.99


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