GENERAL INFO

Title: 000141265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1133.00827557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1626 -0.0594 -0.0015 4.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0667 -118.2807 -102.4857 3.2226 -0.0028 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -1133.00828810 Eh
Zero-point correction 0.145733 Eh
Thermal correction to Energy 0.161897 Eh
Thermal correction to Enthalpy 0.162841 Eh
Thermal correction to Gibbs Free Energy 0.098896 Eh
Sum of electronic and zero-point Energies -1132.862555 Eh
Sum of electronic and thermal Energies -1132.846391 Eh
Sum of electronic and thermal Enthalpies -1132.845447 Eh
Sum of electronic and thermal Free Energies -1132.909392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1580 0.2076 0.0003 4.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4891 -118.5860 -102.4861 1.4512 -0.0055 0.0040

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