GENERAL INFO

Title: 000037146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 2 F 4 O 1 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: -2136.94626747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8226 3.1552 -1.0040 5.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9961 -119.2425 -121.5196 -6.3204 6.0103 0.2937

JOB |

Energies

Energy Value Units
SCF Done: -2136.94630306 Eh
Zero-point correction 0.110398 Eh
Thermal correction to Energy 0.127255 Eh
Thermal correction to Enthalpy 0.128199 Eh
Thermal correction to Gibbs Free Energy 0.062239 Eh
Sum of electronic and zero-point Energies -2136.835905 Eh
Sum of electronic and thermal Energies -2136.819048 Eh
Sum of electronic and thermal Enthalpies -2136.818104 Eh
Sum of electronic and thermal Free Energies -2136.884064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3014 -3.8963 -0.7311 5.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7118 -117.0687 -120.9051 -9.2862 -5.7826 0.5065

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