GENERAL INFO

Title: 000138783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -822.278887409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2286 -0.0022 0.0034 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8882 -66.2536 -66.2518 0.0069 -0.0029 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -822.278866121 Eh
Zero-point correction 0.133110 Eh
Thermal correction to Energy 0.146846 Eh
Thermal correction to Enthalpy 0.147791 Eh
Thermal correction to Gibbs Free Energy 0.090052 Eh
Sum of electronic and zero-point Energies -822.145756 Eh
Sum of electronic and thermal Energies -822.132020 Eh
Sum of electronic and thermal Enthalpies -822.131076 Eh
Sum of electronic and thermal Free Energies -822.188814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2288 0.0012 -0.0016 5.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4907 -66.2517 -66.2544 0.0044 -0.0049 -0.0006

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