GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/04_CN _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320383
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C38H14Cl8N4
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: -5354.22036365 Eh

Spin

S^2

S**2 before annihilation = 1.1327

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0407 -319.0101 -342.1281 15.5914 2.6635 -9.5413

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