GENERAL INFO

Title: 000033239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21950
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: -1196.75553634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2333 -1.6007 -1.7676 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2359 -45.1455 -47.3795 -1.4022 -0.6284 0.9044

JOB |

Energies

Energy Value Units
SCF Done: -1196.75558296 Eh
Zero-point correction 0.039805 Eh
Thermal correction to Energy 0.046360 Eh
Thermal correction to Enthalpy 0.047304 Eh
Thermal correction to Gibbs Free Energy 0.008204 Eh
Sum of electronic and zero-point Energies -1196.715778 Eh
Sum of electronic and thermal Energies -1196.709223 Eh
Sum of electronic and thermal Enthalpies -1196.708279 Eh
Sum of electronic and thermal Free Energies -1196.747379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8311 -1.4434 -1.7226 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8311 -44.4282 -47.6487 0.6376 -0.3299 1.2065

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