GENERAL INFO

Title: C6F5Cl
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3645
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C6ClF5
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: -1187.33482878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 0.0001 -0.0000 0.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9888 -76.9420 -68.3314 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1187.33482878 Eh
Zero-point correction 0.050891 Eh
Thermal correction to Energy 0.060884 Eh
Thermal correction to Enthalpy 0.061828 Eh
Thermal correction to Gibbs Free Energy 0.014922 Eh
Sum of electronic and zero-point Energies -1187.283938 Eh
Sum of electronic and thermal Energies -1187.273945 Eh
Sum of electronic and thermal Enthalpies -1187.273001 Eh
Sum of electronic and thermal Free Energies -1187.319907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 0.0001 -0.0000 0.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9888 -76.9420 -68.3314 0.0001 0.0000 0.0000

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