GENERAL INFO

Title: 000122489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 4 O 1
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: -667.987790258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1053 1.5596 2.0674 2.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6732 -59.3681 -56.3218 3.1884 -7.8765 -0.8193

JOB |

Energies

Energy Value Units
SCF Done: -667.987804994 Eh
Zero-point correction 0.106308 Eh
Thermal correction to Energy 0.117056 Eh
Thermal correction to Enthalpy 0.118000 Eh
Thermal correction to Gibbs Free Energy 0.068316 Eh
Sum of electronic and zero-point Energies -667.881497 Eh
Sum of electronic and thermal Energies -667.870749 Eh
Sum of electronic and thermal Enthalpies -667.869805 Eh
Sum of electronic and thermal Free Energies -667.919489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0647 2.3049 1.1834 2.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8913 -60.0142 -55.0125 -0.6703 -8.4657 0.4128

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