GENERAL INFO

Title: 000076469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48762
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: -1018.80034883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6910 -0.9951 -0.5213 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5697 -87.9795 -87.4910 -4.7200 -3.7254 2.1510

JOB |

Energies

Energy Value Units
SCF Done: -1018.80036901 Eh
Zero-point correction 0.126552 Eh
Thermal correction to Energy 0.142013 Eh
Thermal correction to Enthalpy 0.142957 Eh
Thermal correction to Gibbs Free Energy 0.081463 Eh
Sum of electronic and zero-point Energies -1018.673817 Eh
Sum of electronic and thermal Energies -1018.658356 Eh
Sum of electronic and thermal Enthalpies -1018.657412 Eh
Sum of electronic and thermal Free Energies -1018.718906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8005 -0.0249 0.6667 3.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2679 -90.0876 -86.5849 -0.0799 4.8459 -0.0213

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