GENERAL INFO

Title: 000238293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Cl2FO
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: -1329.75123496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7725 -0.7619 -0.8408 2.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1266 -78.6273 -72.0686 -0.0093 -0.9274 -3.3668

JOB |

Energies

Energy Value Units
SCF Done: -1329.75123472 Eh
Zero-point correction 0.162793 Eh
Thermal correction to Energy 0.175326 Eh
Thermal correction to Enthalpy 0.176270 Eh
Thermal correction to Gibbs Free Energy 0.122884 Eh
Sum of electronic and zero-point Energies -1329.588442 Eh
Sum of electronic and thermal Energies -1329.575909 Eh
Sum of electronic and thermal Enthalpies -1329.574965 Eh
Sum of electronic and thermal Free Energies -1329.628351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6981 0.3905 1.2417 2.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1243 -74.3598 -76.7924 -0.1800 0.7413 -4.7972

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