GENERAL INFO

Title: D-C6F5Cl
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4752
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C26H17BClF6N5O2
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: -2507.49116240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4972 -0.0525 -2.3387 7.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9439 -211.4004 -245.5012 23.7004 -11.6374 3.3328

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