GENERAL INFO

Title: /template-3/ts4 IRC_reverse_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237010
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: -3403.15896107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1014 -9.2112 5.3479 10.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.0517 -449.8142 -414.8081 31.0942 23.8127 -26.1603

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