GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/01_NH2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320375
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C36H18Cl8N4
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -5280.55773757 Eh

Spin

S^2

S**2 before annihilation = 0.8187

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.6437 -263.0518 -341.8913 9.7566 1.7803 3.6260

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