Title: /Lv3 Lv3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47620
Program: ADF 2017
Author: Swart, Marcel
Formula:
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : C(2V)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -4.6420 eV
Kinetic Energy 98.2492 eV
Coulomb (Steric+OrbInt) Energy -54.9408 eV
XC Energy -5.9309 eV
Total Bonding Energy -46.7849 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000109774
Orthogonalized Fragments: 0.00000899723051
SCF: 0.00002598646469

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -8.35222269
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 4.14527506
quad-yz -0.00000000
quad-zz 4.20694763


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