GENERAL INFO

Title: C6F5I
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3643
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C6F5I
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: -1022.20939633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0885 -0.0000 -0.0000 1.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7277 -92.3669 -83.4468 0.0000 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1022.20939633 Eh
Zero-point correction 0.049823 Eh
Thermal correction to Energy 0.060226 Eh
Thermal correction to Enthalpy 0.061170 Eh
Thermal correction to Gibbs Free Energy 0.011999 Eh
Sum of electronic and zero-point Energies -1022.159573 Eh
Sum of electronic and thermal Energies -1022.149170 Eh
Sum of electronic and thermal Enthalpies -1022.148226 Eh
Sum of electronic and thermal Free Energies -1022.197397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0885 -0.0000 -0.0000 1.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7277 -92.3669 -83.4468 -0.0000 -0.0001 0.0000

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