GENERAL INFO

Title: 000103439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 11 O 2 S 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: -2374.18824626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9756 0.9880 0.9835 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0990 -147.7402 -144.0729 -7.2836 -5.3638 -1.2683

JOB |

Energies

Energy Value Units
SCF Done: -2374.18820467 Eh
Zero-point correction 0.120613 Eh
Thermal correction to Energy 0.144545 Eh
Thermal correction to Enthalpy 0.145490 Eh
Thermal correction to Gibbs Free Energy 0.063349 Eh
Sum of electronic and zero-point Energies -2374.067591 Eh
Sum of electronic and thermal Energies -2374.043659 Eh
Sum of electronic and thermal Enthalpies -2374.042715 Eh
Sum of electronic and thermal Free Energies -2374.124856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9499 0.7488 -1.2180 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2473 -146.6883 -145.2922 5.1623 -6.9602 1.7167

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