GENERAL INFO

Title: 000074321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -551.471780055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6728 0.3105 0.0853 1.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9291 -42.1956 -35.1838 0.9407 5.0745 1.3307

JOB |

Energies

Energy Value Units
SCF Done: -551.471738866 Eh
Zero-point correction 0.046901 Eh
Thermal correction to Energy 0.052885 Eh
Thermal correction to Enthalpy 0.053830 Eh
Thermal correction to Gibbs Free Energy 0.015920 Eh
Sum of electronic and zero-point Energies -551.424838 Eh
Sum of electronic and thermal Energies -551.418854 Eh
Sum of electronic and thermal Enthalpies -551.417909 Eh
Sum of electronic and thermal Free Energies -551.455819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6970 -0.1162 0.0887 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6565 -42.4903 -35.1596 0.0255 -5.3227 0.0429

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