GENERAL INFO

Title: 000088054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 9
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: -1127.89813411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2783 2.5819 1.7796 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0824 -81.5109 -84.4708 5.3410 5.8845 1.6617

JOB |

Energies

Energy Value Units
SCF Done: -1127.89812864 Eh
Zero-point correction 0.087858 Eh
Thermal correction to Energy 0.102797 Eh
Thermal correction to Enthalpy 0.103741 Eh
Thermal correction to Gibbs Free Energy 0.045602 Eh
Sum of electronic and zero-point Energies -1127.810271 Eh
Sum of electronic and thermal Energies -1127.795332 Eh
Sum of electronic and thermal Enthalpies -1127.794388 Eh
Sum of electronic and thermal Free Energies -1127.852526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1836 2.5416 1.8991 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3477 -81.2456 -84.2799 5.1120 6.1538 2.0439

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