GENERAL INFO

Title: 000274836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F2O4
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: -808.034047902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0002 0.0050 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5819 -100.6015 -75.6814 4.5728 -0.0002 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -808.034053433 Eh
Zero-point correction 0.128901 Eh
Thermal correction to Energy 0.142782 Eh
Thermal correction to Enthalpy 0.143726 Eh
Thermal correction to Gibbs Free Energy 0.087676 Eh
Sum of electronic and zero-point Energies -807.905153 Eh
Sum of electronic and thermal Energies -807.891271 Eh
Sum of electronic and thermal Enthalpies -807.890327 Eh
Sum of electronic and thermal Free Energies -807.946378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 0.0050 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1327 -101.0496 -75.6865 0.9980 -0.0001 -0.0019

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