GENERAL INFO

Title: 000183425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 F 3 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: -1320.10989090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8002 2.6503 -0.0226 5.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0739 -130.1880 -125.7988 13.9489 -3.5427 -2.4634

JOB |

Energies

Energy Value Units
SCF Done: -1320.10978832 Eh
Zero-point correction 0.365980 Eh
Thermal correction to Energy 0.390465 Eh
Thermal correction to Enthalpy 0.391409 Eh
Thermal correction to Gibbs Free Energy 0.306262 Eh
Sum of electronic and zero-point Energies -1319.743808 Eh
Sum of electronic and thermal Energies -1319.719324 Eh
Sum of electronic and thermal Enthalpies -1319.718379 Eh
Sum of electronic and thermal Free Energies -1319.803526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2020 1.6952 0.3703 5.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0889 -123.9678 -126.3086 8.2715 -1.1799 -3.2891

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