GENERAL INFO

Title: /B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-P-trs_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275849
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

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: -2996.54084496 Eh

Energy Value Units
HF -2996.540845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 0.0088 0.0139 0.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.2217 -464.3763 -460.8999 20.0649 27.3644 5.0842

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