GENERAL INFO

Title: /template-3/ts4 IRC_forward_FFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237011
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3403.20024267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4570 -2.7012 -0.5523 3.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.4493 -383.3075 -419.4158 -22.9214 8.4582 13.3976

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