GENERAL INFO

Title: 000238288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5F3O
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: -529.618710612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5900 -1.9625 -0.6676 3.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9745 -49.1757 -45.7808 -2.9117 -0.7324 -1.5464

JOB |

Energies

Energy Value Units
SCF Done: -529.618710831 Eh
Zero-point correction 0.086209 Eh
Thermal correction to Energy 0.094968 Eh
Thermal correction to Enthalpy 0.095912 Eh
Thermal correction to Gibbs Free Energy 0.051273 Eh
Sum of electronic and zero-point Energies -529.532502 Eh
Sum of electronic and thermal Energies -529.523743 Eh
Sum of electronic and thermal Enthalpies -529.522799 Eh
Sum of electronic and thermal Free Energies -529.567438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6027 -2.0565 -0.0435 3.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9205 -49.8982 -45.1892 2.9089 0.0243 0.0350

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