GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-o-P-cis-P-cis-CHCl3t_M06-2X_6-31plGd_chloroformSMD_optI
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275788
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C67H73Cl3N8
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: -4414.40894937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2163 0.8369 1.6290 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.5928 -420.2601 -421.9613 -4.7491 9.2480 -7.3618

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