GENERAL INFO

Title: 000223072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F2O3
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: -732.963614087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1228 -0.5954 -0.5666 2.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5353 -74.3331 -70.8014 4.9130 3.1842 1.3221

JOB |

Energies

Energy Value Units
SCF Done: -732.963621535 Eh
Zero-point correction 0.126681 Eh
Thermal correction to Energy 0.138406 Eh
Thermal correction to Enthalpy 0.139350 Eh
Thermal correction to Gibbs Free Energy 0.086822 Eh
Sum of electronic and zero-point Energies -732.836940 Eh
Sum of electronic and thermal Energies -732.825216 Eh
Sum of electronic and thermal Enthalpies -732.824272 Eh
Sum of electronic and thermal Free Energies -732.876800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1880 -0.0582 -0.6246 2.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7492 -73.7397 -72.7365 0.6396 4.9250 -1.8961

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