GENERAL INFO

Title: /calcs/01_Delta_ST/03_R2_DBP/03_PDM/2_7_isomer _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320586
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C42H20Cl8
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: -5291.33026162 Eh

Spin

S^2

S**2 before annihilation = 1.0594

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9231 -297.7916 -351.7193 0.5850 2.4076 2.3762

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