GENERAL INFO

Title: 000136169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 4
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: -594.076762702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 -0.0079 0.0000 0.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7014 -61.6785 -42.5357 -0.0001 -0.0046 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -594.076762827 Eh
Zero-point correction 0.128334 Eh
Thermal correction to Energy 0.138211 Eh
Thermal correction to Enthalpy 0.139155 Eh
Thermal correction to Gibbs Free Energy 0.092682 Eh
Sum of electronic and zero-point Energies -593.948429 Eh
Sum of electronic and thermal Energies -593.938552 Eh
Sum of electronic and thermal Enthalpies -593.937608 Eh
Sum of electronic and thermal Free Energies -593.984081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 -0.0079 0.0000 0.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7014 -61.6785 -42.5357 0.0000 0.0001 0.0005

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