GENERAL INFO

Title: I7s_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C38H41BBr3N8O4AgS2
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -10894.2360422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3299 -3.2517 15.8811 19.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5397 -406.9016 -89.5735 21.9110 -143.1127 -20.7480

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