GENERAL INFO

Title: /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/01_NH2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320435
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C38H20Cl8N2
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: -5248.47062602 Eh

Spin

S^2

S**2 before annihilation = 0.7217

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.9315 -262.5476 -346.3894 0.0004 -0.0021 3.6734

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