GENERAL INFO

Title: 000074432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 6 O 4 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: -1834.49434511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -2.6605 0.0004 2.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4906 -179.7878 -138.7917 -0.0026 3.7588 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1834.49436873 Eh
Zero-point correction 0.198134 Eh
Thermal correction to Energy 0.221227 Eh
Thermal correction to Enthalpy 0.222171 Eh
Thermal correction to Gibbs Free Energy 0.140673 Eh
Sum of electronic and zero-point Energies -1834.296235 Eh
Sum of electronic and thermal Energies -1834.273142 Eh
Sum of electronic and thermal Enthalpies -1834.272198 Eh
Sum of electronic and thermal Free Energies -1834.353696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.6603 0.0001 2.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7057 -179.2755 -138.5756 0.0054 2.7312 -0.0052

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