GENERAL INFO

Title: 000006398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3682
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: -1289.07677058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 3.8385 -0.0055 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8134 -53.8179 -49.4817 -0.0011 -0.0071 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1289.07677058 Eh
Zero-point correction 0.077159 Eh
Thermal correction to Energy 0.085246 Eh
Thermal correction to Enthalpy 0.086190 Eh
Thermal correction to Gibbs Free Energy 0.044101 Eh
Sum of electronic and zero-point Energies -1288.999611 Eh
Sum of electronic and thermal Energies -1288.991524 Eh
Sum of electronic and thermal Enthalpies -1288.990580 Eh
Sum of electronic and thermal Free Energies -1289.032670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8385 0.0001 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8134 -51.9623 -49.4817 0.0000 0.0000 -0.0002

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