GENERAL INFO

Title: 000238426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F7O2
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: -1234.49905183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4606 1.8422 2.3969 6.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7668 -113.3281 -112.7308 -4.2061 -2.9907 -1.6930

JOB |

Energies

Energy Value Units
SCF Done: -1234.49904877 Eh
Zero-point correction 0.181638 Eh
Thermal correction to Energy 0.200241 Eh
Thermal correction to Enthalpy 0.201186 Eh
Thermal correction to Gibbs Free Energy 0.133155 Eh
Sum of electronic and zero-point Energies -1234.317411 Eh
Sum of electronic and thermal Energies -1234.298807 Eh
Sum of electronic and thermal Enthalpies -1234.297863 Eh
Sum of electronic and thermal Free Energies -1234.365894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6189 0.7542 -2.6095 6.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1645 -112.9470 -113.9040 1.8411 -3.2674 2.0375

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