GENERAL INFO

Title: 000294121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F6O3
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: -1324.68969679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8634 -3.9237 -0.0328 6.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2571 -122.5857 -128.3980 12.4252 -4.6508 -1.9476

JOB |

Energies

Energy Value Units
SCF Done: -1324.68967857 Eh
Zero-point correction 0.209759 Eh
Thermal correction to Energy 0.230870 Eh
Thermal correction to Enthalpy 0.231815 Eh
Thermal correction to Gibbs Free Energy 0.156269 Eh
Sum of electronic and zero-point Energies -1324.479920 Eh
Sum of electronic and thermal Energies -1324.458808 Eh
Sum of electronic and thermal Enthalpies -1324.457864 Eh
Sum of electronic and thermal Free Energies -1324.533410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8196 3.7916 -1.2018 6.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7725 -122.0714 -129.0317 13.2940 0.4267 0.1131

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