GENERAL INFO

Title: 000293429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F6O2
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: -1056.85379363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5151 -3.2514 -0.4028 3.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1384 -91.9915 -92.6316 14.1994 -2.3936 -0.3535

JOB |

Energies

Energy Value Units
SCF Done: -1056.85378431 Eh
Zero-point correction 0.133205 Eh
Thermal correction to Energy 0.148535 Eh
Thermal correction to Enthalpy 0.149479 Eh
Thermal correction to Gibbs Free Energy 0.090047 Eh
Sum of electronic and zero-point Energies -1056.720579 Eh
Sum of electronic and thermal Energies -1056.705249 Eh
Sum of electronic and thermal Enthalpies -1056.704305 Eh
Sum of electronic and thermal Free Energies -1056.763737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6238 3.1982 0.4043 3.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0956 -93.1743 -92.3318 13.4675 5.7037 0.3029

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