GENERAL INFO

Title: 000078975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 16
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: -1900.50623566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0877 -0.2062 0.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4101 -136.5699 -136.7064 -0.0001 -0.0002 0.1731

JOB |

Energies

Energy Value Units
SCF Done: -1900.50623695 Eh
Zero-point correction 0.086766 Eh
Thermal correction to Energy 0.109098 Eh
Thermal correction to Enthalpy 0.110043 Eh
Thermal correction to Gibbs Free Energy 0.036188 Eh
Sum of electronic and zero-point Energies -1900.419471 Eh
Sum of electronic and thermal Energies -1900.397139 Eh
Sum of electronic and thermal Enthalpies -1900.396194 Eh
Sum of electronic and thermal Free Energies -1900.470048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0885 0.2058 0.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4100 -136.5698 -136.7090 0.0001 -0.0002 -0.1706

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