GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/03_NO2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320352
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C36H22N4O4
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: -1902.93554155 Eh

Spin

S^2

S**2 before annihilation = 0.9231

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
-151.2693 -248.1725 -247.3667 11.3379 -0.9617 -13.0559

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