GENERAL INFO

Title: 000173415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 6
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: -944.660849361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6359 0.0549 4.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1360 -75.7136 -87.7219 0.0002 0.0154 0.1758

JOB |

Energies

Energy Value Units
SCF Done: -944.660849319 Eh
Zero-point correction 0.131963 Eh
Thermal correction to Energy 0.144270 Eh
Thermal correction to Enthalpy 0.145214 Eh
Thermal correction to Gibbs Free Energy 0.092670 Eh
Sum of electronic and zero-point Energies -944.528886 Eh
Sum of electronic and thermal Energies -944.516580 Eh
Sum of electronic and thermal Enthalpies -944.515635 Eh
Sum of electronic and thermal Free Energies -944.568180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.6359 0.0610 4.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1360 -75.1931 -87.7213 -0.0002 0.0047 0.1993

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