GENERAL INFO

Title: /scan_ring_opening geom_00
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C32H29CuN2O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1918.73698599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6696 4.4243 -12.1602 14.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1908 -186.7531 -241.2262 7.2886 -13.3697 -11.1020

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