GENERAL INFO

Title: 000150182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 F 4
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: -1434.32384824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 1.6332 -0.9890 1.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0457 -65.2974 -61.2720 -0.5797 -2.5544 0.5947

JOB |

Energies

Energy Value Units
SCF Done: -1434.32389263 Eh
Zero-point correction 0.051618 Eh
Thermal correction to Energy 0.061075 Eh
Thermal correction to Enthalpy 0.062019 Eh
Thermal correction to Gibbs Free Energy 0.015655 Eh
Sum of electronic and zero-point Energies -1434.272275 Eh
Sum of electronic and thermal Energies -1434.262818 Eh
Sum of electronic and thermal Enthalpies -1434.261874 Eh
Sum of electronic and thermal Free Energies -1434.308238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7843 -1.3940 -1.0928 1.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1392 -65.6550 -61.3920 -1.7893 1.9668 -0.8858

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