GENERAL INFO

Title: 000073866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 F 3 Si 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: -1244.91415966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3927 -3.6240 -0.1753 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8627 -76.6744 -72.6394 -8.0782 -0.0891 -0.1186

JOB |

Energies

Energy Value Units
SCF Done: -1244.91416011 Eh
Zero-point correction 0.144471 Eh
Thermal correction to Energy 0.158152 Eh
Thermal correction to Enthalpy 0.159097 Eh
Thermal correction to Gibbs Free Energy 0.102170 Eh
Sum of electronic and zero-point Energies -1244.769689 Eh
Sum of electronic and thermal Energies -1244.756008 Eh
Sum of electronic and thermal Enthalpies -1244.755064 Eh
Sum of electronic and thermal Free Energies -1244.811990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1313 3.7180 -0.0240 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9454 -74.9089 -72.6337 -5.4398 -0.0828 -0.0133

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