GENERAL INFO

Title: 000228005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9F3
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: -494.946251703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1967 -1.2743 0.0144 3.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6622 -47.9066 -48.2077 0.2895 -0.0123 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -494.946251469 Eh
Zero-point correction 0.134462 Eh
Thermal correction to Energy 0.143656 Eh
Thermal correction to Enthalpy 0.144600 Eh
Thermal correction to Gibbs Free Energy 0.099685 Eh
Sum of electronic and zero-point Energies -494.811790 Eh
Sum of electronic and thermal Energies -494.802596 Eh
Sum of electronic and thermal Enthalpies -494.801652 Eh
Sum of electronic and thermal Free Energies -494.846567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1866 1.2993 -0.0009 3.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6878 -47.8967 -48.2077 -0.3148 0.0004 -0.0005

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