GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_M06-2X_6-31plGd_chloroformSMD_optimisation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275771
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Geometry optimization Minimum
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -2995.24395982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0277 0.0066 0.0000 0.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.1683 -377.6228 -385.4754 -1.2031 -2.0688 -3.2457

JOB |

Energies

Energy Value Units
SCF Done: -2995.24395982 Eh


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