GENERAL INFO

Title: 000144278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 F 3 O 2 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: -1160.93213258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3558 3.7835 -0.6141 3.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8691 -89.9337 -98.6430 -0.4231 -0.9421 0.0537

JOB |

Energies

Energy Value Units
SCF Done: -1160.93219085 Eh
Zero-point correction 0.224479 Eh
Thermal correction to Energy 0.241387 Eh
Thermal correction to Enthalpy 0.242331 Eh
Thermal correction to Gibbs Free Energy 0.179807 Eh
Sum of electronic and zero-point Energies -1160.707711 Eh
Sum of electronic and thermal Energies -1160.690804 Eh
Sum of electronic and thermal Enthalpies -1160.689860 Eh
Sum of electronic and thermal Free Energies -1160.752384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 3.8178 0.3333 3.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3160 -89.1073 -98.0956 2.3766 -1.5156 1.7970

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