GENERAL INFO

Title: 000164027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 F 6 O 6 S 2
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: -2156.65315237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0036 1.3703 1.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0044 -150.9012 -150.1496 32.8499 0.0922 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -2156.65314914 Eh
Zero-point correction 0.214298 Eh
Thermal correction to Energy 0.241032 Eh
Thermal correction to Enthalpy 0.241977 Eh
Thermal correction to Gibbs Free Energy 0.148617 Eh
Sum of electronic and zero-point Energies -2156.438851 Eh
Sum of electronic and thermal Energies -2156.412117 Eh
Sum of electronic and thermal Enthalpies -2156.411173 Eh
Sum of electronic and thermal Free Energies -2156.504532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0024 -1.3703 1.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3782 -150.5269 -150.2426 -32.5438 -0.0498 0.0028

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