GENERAL INFO

Title: 000136256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -604.783482600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1708 -0.5478 0.0026 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4795 -52.9626 -50.0556 -8.6516 -0.0142 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -604.783479651 Eh
Zero-point correction 0.090684 Eh
Thermal correction to Energy 0.099662 Eh
Thermal correction to Enthalpy 0.100606 Eh
Thermal correction to Gibbs Free Energy 0.054050 Eh
Sum of electronic and zero-point Energies -604.692796 Eh
Sum of electronic and thermal Energies -604.683818 Eh
Sum of electronic and thermal Enthalpies -604.682873 Eh
Sum of electronic and thermal Free Energies -604.729429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1852 -0.4870 -0.0023 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7493 -53.4664 -50.0556 8.6337 0.0031 -0.0097

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