GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/01_NH2 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320373
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 3

JOB |

Energies

Energy Value Units
SCF Done: -5280.55676119 Eh

Spin

S^2

S**2 before annihilation = 2.1126

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7031 -263.8840 -341.1705 11.0625 2.3842 -0.5829

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