GENERAL INFO

Title: D-C6F5Br
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4753
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C26H17BBrF6N5O2
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: -2464.66539231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0399 0.9310 -2.2176 9.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4832 -202.3174 -251.2437 27.9679 -11.6519 4.6297

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