GENERAL INFO

Title: 000074323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 2 F 4 O 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: -1917.85889114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2048 -1.5303 0.8037 2.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0805 -103.6911 -104.7397 6.6034 -13.8918 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -1917.85895772 Eh
Zero-point correction 0.160930 Eh
Thermal correction to Energy 0.178879 Eh
Thermal correction to Enthalpy 0.179823 Eh
Thermal correction to Gibbs Free Energy 0.109577 Eh
Sum of electronic and zero-point Energies -1917.698028 Eh
Sum of electronic and thermal Energies -1917.680079 Eh
Sum of electronic and thermal Enthalpies -1917.679134 Eh
Sum of electronic and thermal Free Energies -1917.749381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1822 0.7873 1.5559 2.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2858 -104.1284 -103.7583 -3.4136 13.6244 0.5305

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