GENERAL INFO

Title: 000164514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100570
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: -1165.00382557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8119 2.7320 -1.1697 4.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3829 -82.3042 -86.4557 7.8699 -4.4035 -1.9213

JOB |

Energies

Energy Value Units
SCF Done: -1165.00382040 Eh
Zero-point correction 0.086905 Eh
Thermal correction to Energy 0.102334 Eh
Thermal correction to Enthalpy 0.103278 Eh
Thermal correction to Gibbs Free Energy 0.043825 Eh
Sum of electronic and zero-point Energies -1164.916915 Eh
Sum of electronic and thermal Energies -1164.901486 Eh
Sum of electronic and thermal Enthalpies -1164.900542 Eh
Sum of electronic and thermal Free Energies -1164.959995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6873 -2.8577 -1.1619 4.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3412 -81.7165 -86.1878 8.0840 4.4694 2.2264

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