GENERAL INFO

Title: 000009479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 2 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: -760.126321646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5829 0.0011 2.9936 3.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8445 -63.2239 -68.5774 0.0026 7.7866 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -760.126326649 Eh
Zero-point correction 0.131772 Eh
Thermal correction to Energy 0.142312 Eh
Thermal correction to Enthalpy 0.143256 Eh
Thermal correction to Gibbs Free Energy 0.094285 Eh
Sum of electronic and zero-point Energies -759.994554 Eh
Sum of electronic and thermal Energies -759.984015 Eh
Sum of electronic and thermal Enthalpies -759.983071 Eh
Sum of electronic and thermal Free Energies -760.032041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4947 -0.0010 3.0675 3.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8575 -63.2239 -69.1018 0.0023 -6.6623 -0.0010

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