GENERAL INFO

Title: 000061193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1632.63354415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 -0.0914 -1.2043 1.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7429 -74.1923 -73.9851 0.7611 -1.1994 0.6162

JOB |

Energies

Energy Value Units
SCF Done: -1632.63360116 Eh
Zero-point correction 0.033587 Eh
Thermal correction to Energy 0.044651 Eh
Thermal correction to Enthalpy 0.045595 Eh
Thermal correction to Gibbs Free Energy -0.004473 Eh
Sum of electronic and zero-point Energies -1632.600014 Eh
Sum of electronic and thermal Energies -1632.588951 Eh
Sum of electronic and thermal Enthalpies -1632.588006 Eh
Sum of electronic and thermal Free Energies -1632.638074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 0.4163 -1.1028 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2381 -74.1676 -75.0865 0.8072 1.3139 -0.7021

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