GENERAL INFO

Title: 000141816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73080
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: -739.429043507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4074 2.5218 -0.1887 2.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2925 -72.2637 -75.4378 7.5659 -0.1369 0.1630

JOB |

Energies

Energy Value Units
SCF Done: -739.429049079 Eh
Zero-point correction 0.192245 Eh
Thermal correction to Energy 0.204926 Eh
Thermal correction to Enthalpy 0.205870 Eh
Thermal correction to Gibbs Free Energy 0.151773 Eh
Sum of electronic and zero-point Energies -739.236804 Eh
Sum of electronic and thermal Energies -739.224123 Eh
Sum of electronic and thermal Enthalpies -739.223179 Eh
Sum of electronic and thermal Free Energies -739.277276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3854 -2.5332 0.1995 2.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3765 -72.4534 -75.4389 -6.8197 0.0902 0.1655

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