GENERAL INFO

Title: 000015706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 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: -1289.04709019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2599 1.3315 -0.8642 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2615 -57.5344 -51.6795 -1.6273 -0.9053 0.2442

JOB |

Energies

Energy Value Units
SCF Done: -1289.04710705 Eh
Zero-point correction 0.076516 Eh
Thermal correction to Energy 0.084145 Eh
Thermal correction to Enthalpy 0.085089 Eh
Thermal correction to Gibbs Free Energy 0.043092 Eh
Sum of electronic and zero-point Energies -1288.970591 Eh
Sum of electronic and thermal Energies -1288.962962 Eh
Sum of electronic and thermal Enthalpies -1288.962018 Eh
Sum of electronic and thermal Free Energies -1289.004015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7336 -2.2492 0.7849 3.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3124 -55.5787 -51.7096 3.0775 0.6626 0.2604

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