GENERAL INFO

Title: 000102905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 8 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: -1100.54144660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1268 -0.4153 -0.2488 0.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1395 -80.1369 -79.6416 -0.1798 -0.1931 -0.8071

JOB |

Energies

Energy Value Units
SCF Done: -1100.54144603 Eh
Zero-point correction 0.048725 Eh
Thermal correction to Energy 0.062219 Eh
Thermal correction to Enthalpy 0.063164 Eh
Thermal correction to Gibbs Free Energy 0.006578 Eh
Sum of electronic and zero-point Energies -1100.492721 Eh
Sum of electronic and thermal Energies -1100.479227 Eh
Sum of electronic and thermal Enthalpies -1100.478282 Eh
Sum of electronic and thermal Free Energies -1100.534868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1506 -0.4104 0.2437 0.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1795 -80.1412 -79.6261 0.3791 -0.3184 0.7966

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