GENERAL INFO

Title: 000003226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 1 F 5 O 1
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: -1149.25369011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1310 0.2726 -0.6882 0.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2255 -62.9395 -62.4083 6.4826 3.5954 2.3752

JOB |

Energies

Energy Value Units
SCF Done: -1149.25368148 Eh
Zero-point correction 0.056441 Eh
Thermal correction to Energy 0.066704 Eh
Thermal correction to Enthalpy 0.067648 Eh
Thermal correction to Gibbs Free Energy 0.017601 Eh
Sum of electronic and zero-point Energies -1149.197240 Eh
Sum of electronic and thermal Energies -1149.186978 Eh
Sum of electronic and thermal Enthalpies -1149.186034 Eh
Sum of electronic and thermal Free Energies -1149.236081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2154 0.5700 -0.4404 0.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4609 -65.8134 -60.2228 3.9449 6.3062 0.1147

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