GENERAL INFO

Title: 000090744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60490
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: -1127.92726525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2355 -0.4487 1.5859 1.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8929 -92.0855 -79.0747 -0.6767 3.0944 2.1618

JOB |

Energies

Energy Value Units
SCF Done: -1127.92726428 Eh
Zero-point correction 0.092128 Eh
Thermal correction to Energy 0.105756 Eh
Thermal correction to Enthalpy 0.106701 Eh
Thermal correction to Gibbs Free Energy 0.052169 Eh
Sum of electronic and zero-point Energies -1127.835136 Eh
Sum of electronic and thermal Energies -1127.821508 Eh
Sum of electronic and thermal Enthalpies -1127.820564 Eh
Sum of electronic and thermal Free Energies -1127.875095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2302 0.4420 -1.5885 1.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8714 -92.0713 -79.1198 0.6649 -3.1201 2.2398

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