GENERAL INFO

Title: 000141920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -644.737553629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5926 -0.0001 -0.0003 3.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0105 -41.5774 -52.7049 -0.0001 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -644.737553629 Eh
Zero-point correction 0.092736 Eh
Thermal correction to Energy 0.100090 Eh
Thermal correction to Enthalpy 0.101034 Eh
Thermal correction to Gibbs Free Energy 0.060769 Eh
Sum of electronic and zero-point Energies -644.644818 Eh
Sum of electronic and thermal Energies -644.637463 Eh
Sum of electronic and thermal Enthalpies -644.636519 Eh
Sum of electronic and thermal Free Energies -644.676784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5926 -0.0001 -0.0003 3.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6900 -41.5774 -52.7049 0.0000 -0.0001 0.0004

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