GENERAL INFO

Title: 000294167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14F6O2
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: -1251.92773968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5680 -1.7635 2.9781 5.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5098 -122.2434 -118.3560 11.0059 -5.1201 -2.7980

JOB |

Energies

Energy Value Units
SCF Done: -1251.92764832 Eh
Zero-point correction 0.249863 Eh
Thermal correction to Energy 0.270420 Eh
Thermal correction to Enthalpy 0.271364 Eh
Thermal correction to Gibbs Free Energy 0.200422 Eh
Sum of electronic and zero-point Energies -1251.677786 Eh
Sum of electronic and thermal Energies -1251.657229 Eh
Sum of electronic and thermal Enthalpies -1251.656285 Eh
Sum of electronic and thermal Free Energies -1251.727226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5281 1.6482 3.1014 5.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7348 -123.1241 -117.8676 10.3112 5.4484 2.3705

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