GENERAL INFO

Title: CeYbYb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35482
Program: ADF 2019
Author: Garay Ruiz, Diego
Formula: C100H64CeN4O18Yb2
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1174.3864 eV
Kinetic Energy 1021.9067 eV
Coulomb (Steric+OrbInt) Energy 60.2110 eV
XC Energy -1190.0947 eV
Total Bonding Energy -1282.3634 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070226
Orthogonalized Fragments: 0.00013696928232
SCF: 0.00006771266839

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
90.44832828 588.47493918 255.02262312 223.04034139 397.68873215 -313.48866967

S**2

exact expectation value
Total S2 (S squared) 3.75000 3.75337


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