GENERAL INFO

Title: 000069785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 F 17 N 1 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: -2604.20892553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8088 -0.7954 -3.2705 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5188 -179.3929 -172.9405 -2.8080 -19.5298 -2.6007

JOB |

Energies

Energy Value Units
SCF Done: -2604.20893877 Eh
Zero-point correction 0.120578 Eh
Thermal correction to Energy 0.151428 Eh
Thermal correction to Enthalpy 0.152373 Eh
Thermal correction to Gibbs Free Energy 0.058483 Eh
Sum of electronic and zero-point Energies -2604.088361 Eh
Sum of electronic and thermal Energies -2604.057510 Eh
Sum of electronic and thermal Enthalpies -2604.056566 Eh
Sum of electronic and thermal Free Energies -2604.150456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8683 0.9364 3.1803 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3046 -179.1766 -174.0101 4.0852 18.4516 -1.8813

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