GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275824
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP

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: -2996.51423961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5903 0.2071 0.0669 0.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.9992 -410.9502 -414.7933 10.1240 3.3598 1.2988

JOB |

Energies

Energy Value Units
SCF Done: -2996.51423961 Eh


Report data Creative Commons License
This HTML file Creative Commons License