GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/02_NMe2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320360
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C40H34N4
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: -1761.92758009 Eh

Spin

S^2

S**2 before annihilation = 1.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0001 0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7396 -216.3606 -254.6092 11.0301 2.2604 -2.0025

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