GENERAL INFO

Title: linker_pent_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1971
Program: ADF 2012
Author: Melgar, Dolores
Formula:
Calculation type: Single point (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

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 0.40
System 0.20
Elapsed 0.88

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 0.69
System 0.20
Elapsed 1.00

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 0.48
System 0.19
Elapsed 0.78

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 0.40
System 0.18
Elapsed 0.69

Input file


JOB | SCF Converged

Input file



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