GENERAL INFO

Title: C6F5I_D
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3649
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C26H17BF6IN5O2
Calculation type: Single point Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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
Zero-point correction 0.404906 Eh
Thermal correction to Energy 0.440944 Eh
Thermal correction to Enthalpy 0.441888 Eh
Thermal correction to Gibbs Free Energy 0.327967 Eh
Sum of electronic and zero-point Energies -2341.969941 Eh
Sum of electronic and thermal Energies -2341.933903 Eh
Sum of electronic and thermal Enthalpies -2341.932959 Eh
Sum of electronic and thermal Free Energies -2342.046880 Eh

IR spectrum

Selected frequency:

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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