GENERAL INFO

Title: 000067896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 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: -776.654311445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1578 -3.8130 -0.0094 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0543 -40.5627 -43.5996 -0.9680 -0.0085 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -776.654319189 Eh
Zero-point correction 0.076906 Eh
Thermal correction to Energy 0.083790 Eh
Thermal correction to Enthalpy 0.084734 Eh
Thermal correction to Gibbs Free Energy 0.045451 Eh
Sum of electronic and zero-point Energies -776.577413 Eh
Sum of electronic and thermal Energies -776.570529 Eh
Sum of electronic and thermal Enthalpies -776.569585 Eh
Sum of electronic and thermal Free Energies -776.608868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2307 3.7708 -0.0037 4.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5489 -40.6865 -43.5997 -2.2109 0.0014 -0.0024

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