GENERAL INFO

Title: 000067634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 16 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: -1975.63657190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1785 -0.0512 -0.1227 0.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8278 -142.5639 -143.5997 0.4357 1.9513 -0.5693

JOB |

Energies

Energy Value Units
SCF Done: -1975.63657454 Eh
Zero-point correction 0.088636 Eh
Thermal correction to Energy 0.113323 Eh
Thermal correction to Enthalpy 0.114267 Eh
Thermal correction to Gibbs Free Energy 0.032732 Eh
Sum of electronic and zero-point Energies -1975.547938 Eh
Sum of electronic and thermal Energies -1975.523252 Eh
Sum of electronic and thermal Enthalpies -1975.522308 Eh
Sum of electronic and thermal Free Energies -1975.603843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1810 -0.0631 -0.1120 0.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9375 -142.6890 -143.3800 0.6604 1.9889 -0.6445

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