GENERAL INFO

Title: 000087448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -1287.81717523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7241 0.0028 -0.7236 3.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0594 -59.2352 -48.8379 -0.0048 -0.5120 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1287.81717534 Eh
Zero-point correction 0.053466 Eh
Thermal correction to Energy 0.060519 Eh
Thermal correction to Enthalpy 0.061463 Eh
Thermal correction to Gibbs Free Energy 0.020829 Eh
Sum of electronic and zero-point Energies -1287.763710 Eh
Sum of electronic and thermal Energies -1287.756656 Eh
Sum of electronic and thermal Enthalpies -1287.755712 Eh
Sum of electronic and thermal Free Energies -1287.796347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7255 -0.0002 0.7163 3.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0219 -59.2352 -48.9281 0.0002 0.3569 0.0005

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