GENERAL INFO

Title: 000006388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -737.400094713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3000 -2.5329 0.0002 2.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8560 -34.3389 -37.1290 1.8604 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -737.400075042 Eh
Zero-point correction 0.048817 Eh
Thermal correction to Energy 0.054246 Eh
Thermal correction to Enthalpy 0.055191 Eh
Thermal correction to Gibbs Free Energy 0.019783 Eh
Sum of electronic and zero-point Energies -737.351258 Eh
Sum of electronic and thermal Energies -737.345829 Eh
Sum of electronic and thermal Enthalpies -737.344884 Eh
Sum of electronic and thermal Free Energies -737.380292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1211 2.6170 -0.0002 2.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4780 -34.2825 -37.1290 -2.5029 0.0000 0.0003

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