GENERAL INFO

Title: 000228892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5F3O3
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: -679.935340558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4249 1.3438 -1.0234 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3796 -61.4155 -56.7313 -1.4985 -0.9399 1.8766

JOB |

Energies

Energy Value Units
SCF Done: -679.935337115 Eh
Zero-point correction 0.095940 Eh
Thermal correction to Energy 0.106031 Eh
Thermal correction to Enthalpy 0.106975 Eh
Thermal correction to Gibbs Free Energy 0.059305 Eh
Sum of electronic and zero-point Energies -679.839397 Eh
Sum of electronic and thermal Energies -679.829306 Eh
Sum of electronic and thermal Enthalpies -679.828362 Eh
Sum of electronic and thermal Free Energies -679.876032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3973 -1.5321 -0.8661 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9572 -61.9177 -56.2164 -1.4454 1.0169 -0.6915

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