GENERAL INFO

Title: 000220011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3Cl6F2
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: -3073.48386247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.6580 -0.0001 0.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8516 -102.5549 -102.8047 -0.0002 -2.0879 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3073.48390537 Eh
Zero-point correction 0.027772 Eh
Thermal correction to Energy 0.040295 Eh
Thermal correction to Enthalpy 0.041239 Eh
Thermal correction to Gibbs Free Energy -0.012380 Eh
Sum of electronic and zero-point Energies -3073.456134 Eh
Sum of electronic and thermal Energies -3073.443611 Eh
Sum of electronic and thermal Enthalpies -3073.442666 Eh
Sum of electronic and thermal Free Energies -3073.496286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.6581 -0.0001 0.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3666 -102.7103 -103.2916 -0.0006 -2.1515 0.0004

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