GENERAL INFO

Title: 000033241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 2 F 2
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: -1196.75682942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -3.0118 3.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9816 -47.9309 -46.6291 0.2093 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1196.75683679 Eh
Zero-point correction 0.040370 Eh
Thermal correction to Energy 0.046864 Eh
Thermal correction to Enthalpy 0.047808 Eh
Thermal correction to Gibbs Free Energy 0.008364 Eh
Sum of electronic and zero-point Energies -1196.716467 Eh
Sum of electronic and thermal Energies -1196.709973 Eh
Sum of electronic and thermal Enthalpies -1196.709029 Eh
Sum of electronic and thermal Free Energies -1196.748473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -3.0121 3.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9826 -47.9292 -47.3682 -0.1949 0.0000 0.0000

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