GENERAL INFO

Title: 000137047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 6 O 2
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: -1018.79600512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2237 2.2329 -0.2787 5.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6819 -92.1973 -84.3582 -2.6863 -0.1940 -0.1210

JOB |

Energies

Energy Value Units
SCF Done: -1018.79598186 Eh
Zero-point correction 0.127059 Eh
Thermal correction to Energy 0.142592 Eh
Thermal correction to Enthalpy 0.143537 Eh
Thermal correction to Gibbs Free Energy 0.081672 Eh
Sum of electronic and zero-point Energies -1018.668923 Eh
Sum of electronic and thermal Energies -1018.653389 Eh
Sum of electronic and thermal Enthalpies -1018.652445 Eh
Sum of electronic and thermal Free Energies -1018.714310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2602 2.1629 0.0627 5.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4269 -92.1770 -84.4296 -2.4037 -0.5574 -0.8862

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