GENERAL INFO

Title: 000136479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 6 O 1
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: -906.820034612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8444 0.0000 0.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2347 -73.5607 -74.1907 0.0000 0.0084 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -906.820034654 Eh
Zero-point correction 0.142448 Eh
Thermal correction to Energy 0.156405 Eh
Thermal correction to Enthalpy 0.157349 Eh
Thermal correction to Gibbs Free Energy 0.098397 Eh
Sum of electronic and zero-point Energies -906.677586 Eh
Sum of electronic and thermal Energies -906.663629 Eh
Sum of electronic and thermal Enthalpies -906.662685 Eh
Sum of electronic and thermal Free Energies -906.721638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8444 0.0000 0.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2345 -73.6013 -74.1908 0.0000 0.0495 0.0000

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