GENERAL INFO

Title: 000117485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 1 F 15 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: -3001.52209484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1560 1.7544 -0.2967 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6929 -206.6979 -194.9393 -17.1851 -0.9789 3.6644

JOB |

Energies

Energy Value Units
SCF Done: -3001.52214099 Eh
Zero-point correction 0.165260 Eh
Thermal correction to Energy 0.197193 Eh
Thermal correction to Enthalpy 0.198137 Eh
Thermal correction to Gibbs Free Energy 0.099454 Eh
Sum of electronic and zero-point Energies -3001.356881 Eh
Sum of electronic and thermal Energies -3001.324948 Eh
Sum of electronic and thermal Enthalpies -3001.324004 Eh
Sum of electronic and thermal Free Energies -3001.422687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2422 1.6408 0.3136 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1566 -204.4362 -195.1548 15.1231 -1.0514 -3.6813

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