GENERAL INFO

Title: 000139392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 11 O 3
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: -1590.91031214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9678 -3.1080 -1.2948 4.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3280 -108.2558 -121.2231 -10.8308 -5.8323 3.7821

JOB |

Energies

Energy Value Units
SCF Done: -1590.91028570 Eh
Zero-point correction 0.110302 Eh
Thermal correction to Energy 0.132033 Eh
Thermal correction to Enthalpy 0.132977 Eh
Thermal correction to Gibbs Free Energy 0.056105 Eh
Sum of electronic and zero-point Energies -1590.799984 Eh
Sum of electronic and thermal Energies -1590.778253 Eh
Sum of electronic and thermal Enthalpies -1590.777309 Eh
Sum of electronic and thermal Free Energies -1590.854181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1143 3.2249 0.2163 4.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9863 -108.9541 -121.5014 -12.7543 0.4750 2.6138

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