GENERAL INFO

Title: 000139688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 9 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: -1165.02607174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4923 -1.5854 -1.7447 2.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3245 -87.0737 -84.0030 -3.7560 0.6148 3.0281

JOB |

Energies

Energy Value Units
SCF Done: -1165.02602884 Eh
Zero-point correction 0.088342 Eh
Thermal correction to Energy 0.102991 Eh
Thermal correction to Enthalpy 0.103936 Eh
Thermal correction to Gibbs Free Energy 0.047355 Eh
Sum of electronic and zero-point Energies -1164.937687 Eh
Sum of electronic and thermal Energies -1164.923037 Eh
Sum of electronic and thermal Enthalpies -1164.922093 Eh
Sum of electronic and thermal Free Energies -1164.978674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 1.4804 1.8854 2.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6814 -86.2535 -83.4700 3.9567 -0.7254 2.6158

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