GENERAL INFO

Title: 000140764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 8 O 2
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: -1177.84177978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6780 -0.5393 2.3384 2.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7054 -93.3597 -90.3652 2.9173 2.9493 2.2645

JOB |

Energies

Energy Value Units
SCF Done: -1177.84174945 Eh
Zero-point correction 0.081442 Eh
Thermal correction to Energy 0.097450 Eh
Thermal correction to Enthalpy 0.098394 Eh
Thermal correction to Gibbs Free Energy 0.034110 Eh
Sum of electronic and zero-point Energies -1177.760307 Eh
Sum of electronic and thermal Energies -1177.744299 Eh
Sum of electronic and thermal Enthalpies -1177.743355 Eh
Sum of electronic and thermal Free Energies -1177.807640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6692 0.7934 2.2674 2.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0447 -89.9779 -93.3460 3.8063 0.9674 2.5586

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