GENERAL INFO

Title: 000084355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 3 O 2
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: -642.830370559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0063 2.7473 0.4982 4.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2057 -58.4666 -57.5901 -4.8072 -0.5593 -0.2505

JOB |

Energies

Energy Value Units
SCF Done: -642.830399593 Eh
Zero-point correction 0.095567 Eh
Thermal correction to Energy 0.105577 Eh
Thermal correction to Enthalpy 0.106521 Eh
Thermal correction to Gibbs Free Energy 0.058525 Eh
Sum of electronic and zero-point Energies -642.734832 Eh
Sum of electronic and thermal Energies -642.724823 Eh
Sum of electronic and thermal Enthalpies -642.723879 Eh
Sum of electronic and thermal Free Energies -642.771875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0620 2.7105 -0.0027 4.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1760 -58.8088 -57.5278 4.9942 0.0124 0.0042

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