GENERAL INFO

Title: 000067918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 14 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: -2172.96637669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0835 0.7794 -1.0735 2.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0513 -140.7168 -138.6497 -2.3318 2.0515 0.6566

JOB |

Energies

Energy Value Units
SCF Done: -2172.96630519 Eh
Zero-point correction 0.075216 Eh
Thermal correction to Energy 0.099309 Eh
Thermal correction to Enthalpy 0.100253 Eh
Thermal correction to Gibbs Free Energy 0.020081 Eh
Sum of electronic and zero-point Energies -2172.891089 Eh
Sum of electronic and thermal Energies -2172.866996 Eh
Sum of electronic and thermal Enthalpies -2172.866052 Eh
Sum of electronic and thermal Free Energies -2172.946224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1101 1.0579 0.7275 2.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6146 -140.6370 -138.4838 2.5056 0.9919 0.2722

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