GENERAL INFO

Title: 000228896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11F3O2
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: -722.553858438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6863 -0.4686 -1.1713 3.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0950 -71.8486 -72.1104 5.1393 -1.7189 2.8207

JOB |

Energies

Energy Value Units
SCF Done: -722.553822047 Eh
Zero-point correction 0.175395 Eh
Thermal correction to Energy 0.189020 Eh
Thermal correction to Enthalpy 0.189964 Eh
Thermal correction to Gibbs Free Energy 0.133466 Eh
Sum of electronic and zero-point Energies -722.378428 Eh
Sum of electronic and thermal Energies -722.364802 Eh
Sum of electronic and thermal Enthalpies -722.363858 Eh
Sum of electronic and thermal Free Energies -722.420356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7197 0.6597 0.9515 3.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3187 -70.5635 -73.5830 -4.4147 2.1385 2.6272

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