GENERAL INFO

Title: 000067793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 F 3 O 3
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: -757.216509016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6707 -1.9852 0.8087 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7956 -72.6530 -72.4665 3.4357 4.4624 -2.8930

JOB |

Energies

Energy Value Units
SCF Done: -757.216472187 Eh
Zero-point correction 0.127391 Eh
Thermal correction to Energy 0.140567 Eh
Thermal correction to Enthalpy 0.141512 Eh
Thermal correction to Gibbs Free Energy 0.083799 Eh
Sum of electronic and zero-point Energies -757.089081 Eh
Sum of electronic and thermal Energies -757.075905 Eh
Sum of electronic and thermal Enthalpies -757.074961 Eh
Sum of electronic and thermal Free Energies -757.132673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6397 -0.6532 -2.0818 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1430 -73.6673 -70.3911 -6.6622 -0.2190 -1.8232

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