GENERAL INFO

Title: 000067792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -904.397504321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5097 -1.2361 -0.3153 1.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7485 -73.4100 -73.0921 -6.0302 0.1637 0.4843

JOB |

Energies

Energy Value Units
SCF Done: -904.397444457 Eh
Zero-point correction 0.094469 Eh
Thermal correction to Energy 0.107051 Eh
Thermal correction to Enthalpy 0.107995 Eh
Thermal correction to Gibbs Free Energy 0.052592 Eh
Sum of electronic and zero-point Energies -904.302975 Eh
Sum of electronic and thermal Energies -904.290394 Eh
Sum of electronic and thermal Enthalpies -904.289449 Eh
Sum of electronic and thermal Free Energies -904.344853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5585 1.2158 0.0027 1.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3992 -73.5806 -73.1457 -6.4273 -0.0152 0.0336

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