GENERAL INFO

Title: linker_pentagon_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1972
Program: ADF 2012
Author: Melgar, Dolores
Formula: H 16 Mo 14 O 46
Calculation type: Frequencies (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 6
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Minimum Radius for new sphere (RMINSOLV) 0.50000 Å
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 78.39000
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

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 0.20
System 0.05
Elapsed 0.35

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 0.26
System 0.05
Elapsed 0.41

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 0.29
System 0.06
Elapsed 0.50

Input file


JOB | SCF Converged

Timing

Factor
Cpu 420380.05
System 171495.64
Elapsed 601757.58

Input file



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