GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/03_NO2 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320369
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C36H14Cl8N4O4
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -5578.58962882 Eh

Spin

S^2

S**2 before annihilation = 2.1653

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 0.0022 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1417 -322.4139 -352.8212 14.5580 -0.5905 -8.3365

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