GENERAL INFO

Title: 000294196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4Cl2F6O
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: -2014.61261708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2753 -1.3530 0.9283 5.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0532 -135.2502 -129.4136 1.8383 -2.5877 -4.4008

JOB |

Energies

Energy Value Units
SCF Done: -2014.61265673 Eh
Zero-point correction 0.126862 Eh
Thermal correction to Energy 0.145847 Eh
Thermal correction to Enthalpy 0.146791 Eh
Thermal correction to Gibbs Free Energy 0.075201 Eh
Sum of electronic and zero-point Energies -2014.485795 Eh
Sum of electronic and thermal Energies -2014.466810 Eh
Sum of electronic and thermal Enthalpies -2014.465866 Eh
Sum of electronic and thermal Free Energies -2014.537456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0273 1.8936 -1.2893 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6539 -137.3400 -127.2294 1.9126 3.5919 -0.9318

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