GENERAL INFO

Title: 000141815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 1 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: -739.428739121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7022 -2.6348 0.1029 3.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1471 -70.2163 -75.3995 -6.7500 -0.0587 -0.2662

JOB |

Energies

Energy Value Units
SCF Done: -739.428750867 Eh
Zero-point correction 0.192510 Eh
Thermal correction to Energy 0.205948 Eh
Thermal correction to Enthalpy 0.206892 Eh
Thermal correction to Gibbs Free Energy 0.151375 Eh
Sum of electronic and zero-point Energies -739.236241 Eh
Sum of electronic and thermal Energies -739.222803 Eh
Sum of electronic and thermal Enthalpies -739.221859 Eh
Sum of electronic and thermal Free Energies -739.277376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7379 -2.6133 -0.0267 3.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3569 -70.4255 -75.4105 6.1325 -0.2680 0.0957

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