GENERAL INFO

Title: 000067886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 2 O 3
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: -579.537274414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.5589 0.0006 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9880 -51.6879 -45.7956 0.0000 0.0980 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -579.537274401 Eh
Zero-point correction 0.080018 Eh
Thermal correction to Energy 0.088784 Eh
Thermal correction to Enthalpy 0.089728 Eh
Thermal correction to Gibbs Free Energy 0.044764 Eh
Sum of electronic and zero-point Energies -579.457256 Eh
Sum of electronic and thermal Energies -579.448490 Eh
Sum of electronic and thermal Enthalpies -579.447546 Eh
Sum of electronic and thermal Free Energies -579.492511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5589 0.0007 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9879 -52.0729 -45.7957 0.0001 -0.1093 0.0004

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