GENERAL INFO

Title: 000084644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 F 6 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: -940.295586093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4697 0.4639 0.0045 0.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5034 -74.0956 -72.2856 0.9447 -0.0312 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -940.295584250 Eh
Zero-point correction 0.070646 Eh
Thermal correction to Energy 0.081072 Eh
Thermal correction to Enthalpy 0.082016 Eh
Thermal correction to Gibbs Free Energy 0.033838 Eh
Sum of electronic and zero-point Energies -940.224938 Eh
Sum of electronic and thermal Energies -940.214512 Eh
Sum of electronic and thermal Enthalpies -940.213568 Eh
Sum of electronic and thermal Free Energies -940.261747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4677 -0.4659 -0.0049 0.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5081 -74.1117 -72.2855 -1.0051 0.0122 0.0011

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