GENERAL INFO

Title: 000238291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl2FO
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: -1328.54586814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0321 1.0408 1.5893 2.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2833 -73.1366 -76.8435 -0.4126 -2.5031 -1.2841

JOB |

Energies

Energy Value Units
SCF Done: -1328.54581063 Eh
Zero-point correction 0.139018 Eh
Thermal correction to Energy 0.151096 Eh
Thermal correction to Enthalpy 0.152040 Eh
Thermal correction to Gibbs Free Energy 0.099272 Eh
Sum of electronic and zero-point Energies -1328.406793 Eh
Sum of electronic and thermal Energies -1328.394714 Eh
Sum of electronic and thermal Enthalpies -1328.393770 Eh
Sum of electronic and thermal Free Energies -1328.446539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1280 0.7286 1.6369 2.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1094 -73.3890 -76.4284 1.2891 3.1661 -1.7172

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