GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optI
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275765
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

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: -2995.24912244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5603 -3.2481 -1.9753 4.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.4896 -405.9227 -397.3695 1.6015 -4.8329 -16.6573

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