GENERAL INFO

Title: 000101669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1136.87167479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0444 0.3584 -2.0407 2.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6509 -45.6976 -50.4119 2.1042 -0.3802 -0.7806

JOB |

Energies

Energy Value Units
SCF Done: -1136.87169566 Eh
Zero-point correction 0.075732 Eh
Thermal correction to Energy 0.082922 Eh
Thermal correction to Enthalpy 0.083866 Eh
Thermal correction to Gibbs Free Energy 0.043622 Eh
Sum of electronic and zero-point Energies -1136.795964 Eh
Sum of electronic and thermal Energies -1136.788774 Eh
Sum of electronic and thermal Enthalpies -1136.787830 Eh
Sum of electronic and thermal Free Energies -1136.828073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 0.0408 -2.0713 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9602 -45.7148 -50.3885 0.9372 -0.6940 -1.7971

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