GENERAL INFO

Title: Int3b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/438
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

JOB |

Energies

Energy Value Units
SCF Done: -3793.33374990 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1991 -30.8585 13.4032 33.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-601.5430 -788.0243 -691.9729 27.7020 -28.6252 104.2304

JOB |

Energies

Energy Value Units
SCF Done: -3793.33374990 Eh


Report data Creative Commons License
This HTML file Creative Commons License