GENERAL INFO

Title: /template-1/ts4 IRC_forward
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236842
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: -3126.56991382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3277 4.4571 0.4132 6.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.0998 -392.1671 -424.3306 24.3364 -26.4739 -0.5428

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