GENERAL INFO

Title: /calcs/01_Delta_ST/04_R2_DADBP/03_PDM/2_7_isomer _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320466
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C40H18Cl8N2
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: -5323.39323282 Eh

Spin

S^2

S**2 before annihilation = 2.2199

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.4590 -272.5366 -347.7223 -13.3280 -1.2840 -0.3964

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