GENERAL INFO

Title: 000067640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 8 O 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: -1328.13734302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0025 1.9595 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8157 -99.3230 -112.0560 14.1507 -0.0297 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -1328.13733742 Eh
Zero-point correction 0.089217 Eh
Thermal correction to Energy 0.107152 Eh
Thermal correction to Enthalpy 0.108096 Eh
Thermal correction to Gibbs Free Energy 0.042010 Eh
Sum of electronic and zero-point Energies -1328.048120 Eh
Sum of electronic and thermal Energies -1328.030185 Eh
Sum of electronic and thermal Enthalpies -1328.029241 Eh
Sum of electronic and thermal Free Energies -1328.095328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0054 1.9595 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0483 -99.0907 -112.0463 14.3242 0.0300 0.0340

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