GENERAL INFO

Title: 000238408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9F3O2
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: -721.315336212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6708 0.1612 -3.7973 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4926 -68.6929 -73.9353 1.9713 3.9884 -4.6511

JOB |

Energies

Energy Value Units
SCF Done: -721.315303756 Eh
Zero-point correction 0.150440 Eh
Thermal correction to Energy 0.164077 Eh
Thermal correction to Enthalpy 0.165021 Eh
Thermal correction to Gibbs Free Energy 0.108190 Eh
Sum of electronic and zero-point Energies -721.164863 Eh
Sum of electronic and thermal Energies -721.151226 Eh
Sum of electronic and thermal Enthalpies -721.150282 Eh
Sum of electronic and thermal Free Energies -721.207114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5986 -0.4837 3.8197 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3539 -69.9485 -72.8781 -2.3653 3.3171 5.2064

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