GENERAL INFO

Title: 000102791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 2 F 6 O 1
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: -1707.77587303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 0.2926 1.0092 1.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2258 -80.0695 -79.5278 0.3740 -1.7495 0.4659

JOB |

Energies

Energy Value Units
SCF Done: -1707.77578514 Eh
Zero-point correction 0.037158 Eh
Thermal correction to Energy 0.049258 Eh
Thermal correction to Enthalpy 0.050202 Eh
Thermal correction to Gibbs Free Energy -0.002898 Eh
Sum of electronic and zero-point Energies -1707.738627 Eh
Sum of electronic and thermal Energies -1707.726528 Eh
Sum of electronic and thermal Enthalpies -1707.725583 Eh
Sum of electronic and thermal Free Energies -1707.778683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0437 0.1115 -1.0445 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9019 -80.2948 -80.0311 -0.7527 -1.6466 -0.4050

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