GENERAL INFO

Title: 000069583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 2 F 6 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: -2041.06956871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 0.0883 0.0047 0.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6653 -123.3795 -110.2556 -0.0278 1.9129 0.0266

JOB |

Energies

Energy Value Units
SCF Done: -2041.06959871 Eh
Zero-point correction 0.142141 Eh
Thermal correction to Energy 0.160025 Eh
Thermal correction to Enthalpy 0.160969 Eh
Thermal correction to Gibbs Free Energy 0.091301 Eh
Sum of electronic and zero-point Energies -2040.927457 Eh
Sum of electronic and thermal Energies -2040.909574 Eh
Sum of electronic and thermal Enthalpies -2040.908630 Eh
Sum of electronic and thermal Free Energies -2040.978297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -0.0880 0.0046 0.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5344 -123.3039 -110.3865 -0.0342 -2.4877 0.0050

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