GENERAL INFO

Title: /scan_ring_opening geom_63
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53948
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: -1918.70810719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6805 16.7103 -0.5143 19.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2017 -246.5538 -185.1116 35.2947 6.3950 -23.3767

Report data Creative Commons License
This HTML file Creative Commons License