GENERAL INFO

Title: 000296340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2F3S
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: -1924.61830620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9540 -0.2554 2.3716 2.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5803 -96.0483 -101.8466 2.3191 -5.1408 -6.7622

JOB |

Energies

Energy Value Units
SCF Done: -1924.61828335 Eh
Zero-point correction 0.111137 Eh
Thermal correction to Energy 0.125168 Eh
Thermal correction to Enthalpy 0.126113 Eh
Thermal correction to Gibbs Free Energy 0.066781 Eh
Sum of electronic and zero-point Energies -1924.507147 Eh
Sum of electronic and thermal Energies -1924.493115 Eh
Sum of electronic and thermal Enthalpies -1924.492171 Eh
Sum of electronic and thermal Free Energies -1924.551502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8289 -0.8825 2.2657 2.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9954 -102.7296 -95.6494 -0.4072 5.1223 7.0851

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