GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/02_NMe2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320340
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C16H18N4
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: -838.606072489 Eh

Spin

S^2

S**2 before annihilation = 0.9566

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
-122.7333 -86.6575 -123.9092 10.6765 0.0000 0.0000

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