GENERAL INFO

Title: 000009712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -820.069056538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1106 -0.0007 -0.0266 5.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2893 -59.1536 -69.8512 -0.0002 -0.2706 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -820.069056603 Eh
Zero-point correction 0.097563 Eh
Thermal correction to Energy 0.107132 Eh
Thermal correction to Enthalpy 0.108077 Eh
Thermal correction to Gibbs Free Energy 0.060966 Eh
Sum of electronic and zero-point Energies -819.971494 Eh
Sum of electronic and thermal Energies -819.961924 Eh
Sum of electronic and thermal Enthalpies -819.960980 Eh
Sum of electronic and thermal Free Energies -820.008091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1107 0.0000 0.0149 5.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9048 -59.1535 -69.8466 0.0007 -0.2994 -0.0002

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