GENERAL INFO

Title: 000090027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 3 F 3 O 3 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: -2417.77652927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7743 1.1978 0.4319 1.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8355 -103.2992 -105.1792 12.0210 3.5412 0.2046

JOB |

Energies

Energy Value Units
SCF Done: -2417.77653544 Eh
Zero-point correction 0.058903 Eh
Thermal correction to Energy 0.074344 Eh
Thermal correction to Enthalpy 0.075288 Eh
Thermal correction to Gibbs Free Energy 0.013371 Eh
Sum of electronic and zero-point Energies -2417.717632 Eh
Sum of electronic and thermal Energies -2417.702191 Eh
Sum of electronic and thermal Enthalpies -2417.701247 Eh
Sum of electronic and thermal Free Energies -2417.763164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8367 -1.2162 0.2038 1.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4616 -104.8771 -105.2409 11.4723 -1.1532 0.4362

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