GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/02_NMe2 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320377
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C40H26Cl8N4
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: -5437.59740642 Eh

Spin

S^2

S**2 before annihilation = 2.0942

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.0701 -286.3392 -365.3585 10.4992 1.6078 -0.7282

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