GENERAL INFO

Title: Scan3a-cis-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/340
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 75 H 92 Al 2 Cl 1 N 2 O 10
Calculation type: Geometry optimization Minimum
Method(s): RB97D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -3792.32779174 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4362 -23.8158 2.3451 23.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-598.7794 -728.8474 -595.0522 4.2235 -5.9284 22.0220

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