GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/02_NMe2 _SP_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320339
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C16H18N4
Calculation type: Single point Structure
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -838.605539415 Eh

Energy Value Units
HF -838.6055394 Eh

Spin

S^2

S**2 before annihilation = 0.9698

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
-121.8195 -87.1532 -123.9481 10.7346 0.0000 0.0000

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