GENERAL INFO

Title: 000009643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 F 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1670.65752533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0208 -0.7931 0.0016 0.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7553 -80.6672 -82.3916 -0.0175 2.3314 -0.0750

JOB |

Energies

Energy Value Units
SCF Done: -1670.65751487 Eh
Zero-point correction 0.039691 Eh
Thermal correction to Energy 0.051160 Eh
Thermal correction to Enthalpy 0.052104 Eh
Thermal correction to Gibbs Free Energy -0.002274 Eh
Sum of electronic and zero-point Energies -1670.617824 Eh
Sum of electronic and thermal Energies -1670.606355 Eh
Sum of electronic and thermal Enthalpies -1670.605411 Eh
Sum of electronic and thermal Free Energies -1670.659789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.7933 0.0012 0.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6640 -81.0351 -83.4820 0.0039 1.1729 0.0073

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