GENERAL INFO

Title: 000067936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 2 F 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: -1097.59899740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4872 0.0000 3.5690 3.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0433 -43.7457 -40.3751 0.0000 2.3750 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1097.59900683 Eh
Zero-point correction 0.048636 Eh
Thermal correction to Energy 0.054322 Eh
Thermal correction to Enthalpy 0.055267 Eh
Thermal correction to Gibbs Free Energy 0.018026 Eh
Sum of electronic and zero-point Energies -1097.550370 Eh
Sum of electronic and thermal Energies -1097.544684 Eh
Sum of electronic and thermal Enthalpies -1097.543740 Eh
Sum of electronic and thermal Free Energies -1097.580981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6912 3.5352 3.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7458 -44.3382 -40.2371 0.0001 -0.0001 3.7359

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