GENERAL INFO

Title: 000287024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9F7O2
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: -1272.55694798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8729 -0.5959 3.0807 3.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8017 -109.6229 -117.3814 -3.5689 4.2454 6.0260

JOB |

Energies

Energy Value Units
SCF Done: -1272.55687410 Eh
Zero-point correction 0.189101 Eh
Thermal correction to Energy 0.207242 Eh
Thermal correction to Enthalpy 0.208187 Eh
Thermal correction to Gibbs Free Energy 0.141629 Eh
Sum of electronic and zero-point Energies -1272.367774 Eh
Sum of electronic and thermal Energies -1272.349632 Eh
Sum of electronic and thermal Enthalpies -1272.348688 Eh
Sum of electronic and thermal Free Energies -1272.415245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7675 -0.7084 -3.1187 3.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8653 -109.4070 -116.6032 3.5094 4.9350 -5.6782

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