GENERAL INFO

Title: 000075376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 F 12 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: -1577.81672755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5872 2.2261 -0.5378 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1684 -122.8652 -117.8845 -7.1807 1.5724 0.6441

JOB |

Energies

Energy Value Units
SCF Done: -1577.81673713 Eh
Zero-point correction 0.102585 Eh
Thermal correction to Energy 0.122517 Eh
Thermal correction to Enthalpy 0.123461 Eh
Thermal correction to Gibbs Free Energy 0.051466 Eh
Sum of electronic and zero-point Energies -1577.714152 Eh
Sum of electronic and thermal Energies -1577.694220 Eh
Sum of electronic and thermal Enthalpies -1577.693276 Eh
Sum of electronic and thermal Free Energies -1577.765271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 2.2806 -0.1050 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0526 -122.5112 -117.8930 7.5447 -0.5161 0.4831

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