Title: SP_intradiol-product_S12g
Browse item: https://iochem.udg.edu:8443/browse/handle/100/208
Program: ADF 2016
Author: Angelone, Davide
Formula: C 6 H 4 O 3
Calculation type: Single point (Solvation)
Method(s): DFT ( S12h == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : C(2V)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge 0
Multiplicity 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.53000
Dielectric Constant (EPSL) 32.60000
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

Timing

Factor
Cpu 29.71
System 2.99
Elapsed 34.99


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