GENERAL INFO

Title: 000136257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 4
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: -552.391099544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7881 -42.8805 -43.0917 -0.9886 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.391108364 Eh
Zero-point correction 0.052617 Eh
Thermal correction to Energy 0.060310 Eh
Thermal correction to Enthalpy 0.061254 Eh
Thermal correction to Gibbs Free Energy 0.019334 Eh
Sum of electronic and zero-point Energies -552.338491 Eh
Sum of electronic and thermal Energies -552.330798 Eh
Sum of electronic and thermal Enthalpies -552.329854 Eh
Sum of electronic and thermal Free Energies -552.371774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8212 -42.8473 -43.0917 -0.8047 0.0002 0.0000

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