GENERAL INFO

Title: 000293554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10F6O2
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: -1211.49281368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9933 2.1243 0.0787 8.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6881 -113.2148 -119.1781 -1.2602 1.4408 -1.7631

JOB |

Energies

Energy Value Units
SCF Done: -1211.49279883 Eh
Zero-point correction 0.200629 Eh
Thermal correction to Energy 0.219902 Eh
Thermal correction to Enthalpy 0.220847 Eh
Thermal correction to Gibbs Free Energy 0.149616 Eh
Sum of electronic and zero-point Energies -1211.292170 Eh
Sum of electronic and thermal Energies -1211.272896 Eh
Sum of electronic and thermal Enthalpies -1211.271952 Eh
Sum of electronic and thermal Free Energies -1211.343183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9343 2.1760 -0.8523 8.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9924 -113.0077 -119.6813 1.5042 0.6673 -0.2256

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