GENERAL INFO

Title: 000084925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 8 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: -1063.36274201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6617 -0.1427 0.1345 0.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4676 -79.4988 -77.7007 1.3587 -0.9160 0.9160

JOB |

Energies

Energy Value Units
SCF Done: -1063.36273510 Eh
Zero-point correction 0.050261 Eh
Thermal correction to Energy 0.063558 Eh
Thermal correction to Enthalpy 0.064502 Eh
Thermal correction to Gibbs Free Energy 0.007999 Eh
Sum of electronic and zero-point Energies -1063.312474 Eh
Sum of electronic and thermal Energies -1063.299178 Eh
Sum of electronic and thermal Enthalpies -1063.298233 Eh
Sum of electronic and thermal Free Energies -1063.354736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6511 -0.2276 -0.0144 0.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6283 -79.5488 -77.4778 -1.7963 0.1315 0.6085

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