GENERAL INFO

Title: /B3LYP_6-31+Gd_NMR/no_guest Distorted-Ax-i-P-cis-P-cis_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275848
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: -2996.52043766 Eh

Energy Value Units
HF -2996.5204377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 0.0139 0.0095 0.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.0639 -417.5411 -419.5555 12.8618 1.6864 2.5321

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