GENERAL INFO

Title: 000183426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1241.60666479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 3.7473 -0.4057 3.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4562 -109.8961 -117.0844 -5.9796 3.4210 3.1172

JOB |

Energies

Energy Value Units
SCF Done: -1241.60644462 Eh
Zero-point correction 0.309906 Eh
Thermal correction to Energy 0.330569 Eh
Thermal correction to Enthalpy 0.331514 Eh
Thermal correction to Gibbs Free Energy 0.257176 Eh
Sum of electronic and zero-point Energies -1241.296539 Eh
Sum of electronic and thermal Energies -1241.275875 Eh
Sum of electronic and thermal Enthalpies -1241.274931 Eh
Sum of electronic and thermal Free Energies -1241.349269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3267 3.7263 -0.5168 3.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6142 -112.1691 -117.0645 -6.8481 3.6270 3.2065

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