GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optimisation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275769
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Geometry optimization Minimum
Method(s): RM062X

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: -2995.24577948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2649 -1.0355 0.5053 1.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.0779 -380.3262 -403.9536 0.8562 -7.7059 4.7478

JOB |

Energies

Energy Value Units
SCF Done: -2995.24577948 Eh


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