GENERAL INFO

Title: 000083770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1138.48002071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3008 0.0002 0.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3981 -87.1542 -77.8859 -0.0001 -0.0001 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1138.48002071 Eh
Zero-point correction 0.053317 Eh
Thermal correction to Energy 0.066667 Eh
Thermal correction to Enthalpy 0.067611 Eh
Thermal correction to Gibbs Free Energy 0.012002 Eh
Sum of electronic and zero-point Energies -1138.426704 Eh
Sum of electronic and thermal Energies -1138.413354 Eh
Sum of electronic and thermal Enthalpies -1138.412409 Eh
Sum of electronic and thermal Free Energies -1138.468018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3008 -0.0002 0.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3982 -87.1426 -77.8859 0.0001 0.0001 0.0014

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