GENERAL INFO

Title: 000215054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16F6O2
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: -1215.04100985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8317 -1.4283 -0.0846 7.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3174 -119.8825 -118.5513 -0.6113 -1.3590 -0.4831

JOB |

Energies

Energy Value Units
SCF Done: -1215.04097985 Eh
Zero-point correction 0.268145 Eh
Thermal correction to Energy 0.288407 Eh
Thermal correction to Enthalpy 0.289351 Eh
Thermal correction to Gibbs Free Energy 0.221403 Eh
Sum of electronic and zero-point Energies -1214.772835 Eh
Sum of electronic and thermal Energies -1214.752573 Eh
Sum of electronic and thermal Enthalpies -1214.751629 Eh
Sum of electronic and thermal Free Energies -1214.819577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7890 1.5043 -0.6850 7.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5523 -119.5479 -118.9712 0.0376 1.3953 0.7865

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