GENERAL INFO

Title: 000078359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 4 O 1 Si 2
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: -2573.65458892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0020 0.1733 0.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2101 -93.4174 -105.8201 15.4807 -0.2347 -0.1828

JOB |

Energies

Energy Value Units
SCF Done: -2573.65461235 Eh
Zero-point correction 0.085850 Eh
Thermal correction to Energy 0.100236 Eh
Thermal correction to Enthalpy 0.101180 Eh
Thermal correction to Gibbs Free Energy 0.039353 Eh
Sum of electronic and zero-point Energies -2573.568762 Eh
Sum of electronic and thermal Energies -2573.554377 Eh
Sum of electronic and thermal Enthalpies -2573.553432 Eh
Sum of electronic and thermal Free Energies -2573.615260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.1734 0.0010 0.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8532 -105.9779 -88.7740 -0.0055 -13.8294 0.0012

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