GENERAL INFO

Title: 000242083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5Cl2F3O
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: -1487.57288415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7775 -0.2864 0.3967 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0665 -78.6764 -75.3109 6.8388 5.0938 -0.8128

JOB |

Energies

Energy Value Units
SCF Done: -1487.57292593 Eh
Zero-point correction 0.095923 Eh
Thermal correction to Energy 0.107569 Eh
Thermal correction to Enthalpy 0.108513 Eh
Thermal correction to Gibbs Free Energy 0.056786 Eh
Sum of electronic and zero-point Energies -1487.477003 Eh
Sum of electronic and thermal Energies -1487.465357 Eh
Sum of electronic and thermal Enthalpies -1487.464412 Eh
Sum of electronic and thermal Free Energies -1487.516140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7593 0.3822 -0.3491 0.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7085 -78.1305 -77.9792 -4.5398 -7.7832 -2.3653

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