GENERAL INFO

Title: 000238411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl3FO
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: -1861.64508827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2280 0.7172 0.1351 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8875 -92.3404 -96.5843 -3.8069 -0.1778 1.5005

JOB |

Energies

Energy Value Units
SCF Done: -1861.64511800 Eh
Zero-point correction 0.098420 Eh
Thermal correction to Energy 0.110667 Eh
Thermal correction to Enthalpy 0.111612 Eh
Thermal correction to Gibbs Free Energy 0.057787 Eh
Sum of electronic and zero-point Energies -1861.546698 Eh
Sum of electronic and thermal Energies -1861.534451 Eh
Sum of electronic and thermal Enthalpies -1861.533506 Eh
Sum of electronic and thermal Free Energies -1861.587331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2318 -0.7171 -0.0553 2.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0174 -92.0448 -97.0416 -3.8492 -0.7518 -0.0896

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