Title: /th@c82_ipr8_raman th@c82_ipr8_raman
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/277
Program: ADF 2013
Author: Roser, Morales
Formula: C 82 Th 1
Calculation type: Single point (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge 0
Multiplicity 1

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.25
System 0.13
Elapsed 0.39

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.11
System 0.13
Elapsed 0.24

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -876.4482 eV
Kinetic Energy 664.9077 eV
Coulomb (Steric+OrbInt) Energy 214.1146 eV
XC Energy -723.7512 eV
Total Bonding Energy -721.1772 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000446510363
Orthogonalized Fragments: 0.01122808834759
SCF: 0.00457951987477

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -5.49392510
quad-xy 0.93967323
quad-xz 0.00000000
quad-yy 11.06851562
quad-yz 0.00000000
quad-zz -5.57459053

Timing

Factor
Cpu 145573.20
System 467.90
Elapsed 146331.03

Input file



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