GENERAL INFO

Title: /template-1/ts4 IRC_reverse
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236841
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H39N7O7Pd2
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: -3126.54669447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4137 4.4614 0.4413 7.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.7397 -392.0117 -424.2667 24.4022 -26.5471 -0.5146

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