GENERAL INFO

Title: 000169827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 13 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: -2195.11190411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6337 2.0486 -0.9211 3.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7813 -158.5318 -165.0686 18.2560 -13.5637 1.7440

JOB |

Energies

Energy Value Units
SCF Done: -2195.11188385 Eh
Zero-point correction 0.221933 Eh
Thermal correction to Energy 0.250783 Eh
Thermal correction to Enthalpy 0.251727 Eh
Thermal correction to Gibbs Free Energy 0.158047 Eh
Sum of electronic and zero-point Energies -2194.889950 Eh
Sum of electronic and thermal Energies -2194.861101 Eh
Sum of electronic and thermal Enthalpies -2194.860157 Eh
Sum of electronic and thermal Free Energies -2194.953836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6065 2.2401 0.4079 3.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9091 -158.8656 -164.0765 -20.8203 -8.8912 -3.0352

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