GENERAL INFO

Title: 000015243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 F 12 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: -1614.91605163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4144 -0.3523 -2.1037 4.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2633 -118.7075 -123.5983 -9.1267 -1.0080 0.7369

JOB |

Energies

Energy Value Units
SCF Done: -1614.91605009 Eh
Zero-point correction 0.099139 Eh
Thermal correction to Energy 0.120041 Eh
Thermal correction to Enthalpy 0.120986 Eh
Thermal correction to Gibbs Free Energy 0.048741 Eh
Sum of electronic and zero-point Energies -1614.816911 Eh
Sum of electronic and thermal Energies -1614.796009 Eh
Sum of electronic and thermal Enthalpies -1614.795064 Eh
Sum of electronic and thermal Free Energies -1614.867309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3944 -0.2947 2.1446 4.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3547 -119.4564 -122.6165 8.4573 4.0013 2.2260

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