GENERAL INFO

Title: D-C6F5I
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4754
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C26H17BF6IN5O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2342.37484654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1899 -0.3609 -2.2132 11.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3544 -214.7777 -260.4051 30.0880 13.3918 -4.6459

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