GENERAL INFO

Title: C6F5Br
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3644
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C6BrF5
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

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: -1144.50413434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7296 0.0000 -0.0000 0.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9857 -83.0713 -74.2981 -0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1144.50413434 Eh
Zero-point correction 0.050171 Eh
Thermal correction to Energy 0.060420 Eh
Thermal correction to Enthalpy 0.061364 Eh
Thermal correction to Gibbs Free Energy 0.013165 Eh
Sum of electronic and zero-point Energies -1144.453963 Eh
Sum of electronic and thermal Energies -1144.443714 Eh
Sum of electronic and thermal Enthalpies -1144.442770 Eh
Sum of electronic and thermal Free Energies -1144.490969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7296 0.0000 -0.0000 0.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9857 -83.0713 -74.2981 -0.0000 0.0000 -0.0002

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