GENERAL INFO

Title: 000145172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 8 O 1 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: -1579.17193322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6205 2.4777 0.5381 8.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1890 -111.0577 -113.7320 -11.9181 1.5143 1.1384

JOB |

Energies

Energy Value Units
SCF Done: -1579.17196652 Eh
Zero-point correction 0.132256 Eh
Thermal correction to Energy 0.151694 Eh
Thermal correction to Enthalpy 0.152638 Eh
Thermal correction to Gibbs Free Energy 0.082570 Eh
Sum of electronic and zero-point Energies -1579.039710 Eh
Sum of electronic and thermal Energies -1579.020273 Eh
Sum of electronic and thermal Enthalpies -1579.019329 Eh
Sum of electronic and thermal Free Energies -1579.089396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7327 2.1481 -0.3218 8.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0357 -111.6020 -114.2648 10.4128 2.1811 -1.3564

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