GENERAL INFO

Title: 000273286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F2O
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: -582.674401343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7145 1.9232 -1.7366 5.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2446 -61.6147 -63.3807 3.5125 -3.6586 -2.9808

JOB |

Energies

Energy Value Units
SCF Done: -582.674403056 Eh
Zero-point correction 0.119822 Eh
Thermal correction to Energy 0.129214 Eh
Thermal correction to Enthalpy 0.130159 Eh
Thermal correction to Gibbs Free Energy 0.083915 Eh
Sum of electronic and zero-point Energies -582.554582 Eh
Sum of electronic and thermal Energies -582.545189 Eh
Sum of electronic and thermal Enthalpies -582.544244 Eh
Sum of electronic and thermal Free Energies -582.590488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6862 -1.9925 -1.7352 5.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8446 -61.6995 -63.5113 3.4711 3.3672 2.8513

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