GENERAL INFO

Title: 000111556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 Cl 1 F 25 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: -4037.11258753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9959 -1.0359 -0.0126 2.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7535 -275.3092 -262.9283 19.1081 0.3666 -0.3068

JOB |

Energies

Energy Value Units
SCF Done: -4037.11253602 Eh
Zero-point correction 0.197157 Eh
Thermal correction to Energy 0.242244 Eh
Thermal correction to Enthalpy 0.243188 Eh
Thermal correction to Gibbs Free Energy 0.111283 Eh
Sum of electronic and zero-point Energies -4036.915379 Eh
Sum of electronic and thermal Energies -4036.870292 Eh
Sum of electronic and thermal Enthalpies -4036.869348 Eh
Sum of electronic and thermal Free Energies -4037.001253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1195 0.6923 0.2939 2.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.4065 -269.2771 -264.0477 -13.3826 -5.9193 -2.6733

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