GENERAL INFO

Title: 000238407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClF2O
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: -969.540671994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5735 0.3504 0.6754 2.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4047 -67.4931 -66.4104 2.6793 0.1877 -3.3568

JOB |

Energies

Energy Value Units
SCF Done: -969.540666346 Eh
Zero-point correction 0.163688 Eh
Thermal correction to Energy 0.175770 Eh
Thermal correction to Enthalpy 0.176714 Eh
Thermal correction to Gibbs Free Energy 0.125990 Eh
Sum of electronic and zero-point Energies -969.376979 Eh
Sum of electronic and thermal Energies -969.364896 Eh
Sum of electronic and thermal Enthalpies -969.363952 Eh
Sum of electronic and thermal Free Energies -969.414676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3278 -0.8557 -1.0240 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3831 -67.6851 -65.7860 -2.8380 0.5915 -2.8056

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