GENERAL INFO

Title: 000169828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 F 17 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: -2670.23127234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6759 2.7571 1.1939 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0921 -186.4676 -194.3561 5.6016 10.0805 6.1161

JOB |

Energies

Energy Value Units
SCF Done: -2670.23131531 Eh
Zero-point correction 0.243690 Eh
Thermal correction to Energy 0.277661 Eh
Thermal correction to Enthalpy 0.278605 Eh
Thermal correction to Gibbs Free Energy 0.175236 Eh
Sum of electronic and zero-point Energies -2669.987626 Eh
Sum of electronic and thermal Energies -2669.953654 Eh
Sum of electronic and thermal Enthalpies -2669.952710 Eh
Sum of electronic and thermal Free Energies -2670.056079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6388 2.8382 -1.0103 3.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3015 -185.5126 -195.1629 -5.5918 9.6077 -5.7538

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