GENERAL INFO

Title: 000082592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 10 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: -1262.91387127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3959 0.0632 -0.2774 0.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1951 -87.2686 -90.4903 1.0490 -0.1061 0.9041

JOB |

Energies

Energy Value Units
SCF Done: -1262.91390806 Eh
Zero-point correction 0.056041 Eh
Thermal correction to Energy 0.070791 Eh
Thermal correction to Enthalpy 0.071735 Eh
Thermal correction to Gibbs Free Energy 0.013151 Eh
Sum of electronic and zero-point Energies -1262.857867 Eh
Sum of electronic and thermal Energies -1262.843117 Eh
Sum of electronic and thermal Enthalpies -1262.842173 Eh
Sum of electronic and thermal Free Energies -1262.900757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3978 0.0953 0.2659 0.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2648 -87.4821 -90.1874 -0.6789 0.6679 -1.3335

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