GENERAL INFO

Title: 000075474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1366.37270325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3250 0.0001 0.0000 4.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6498 -68.1516 -62.4792 -0.0001 -0.0001 -2.5885

JOB |

Energies

Energy Value Units
SCF Done: -1366.37263500 Eh
Zero-point correction 0.114108 Eh
Thermal correction to Energy 0.122722 Eh
Thermal correction to Enthalpy 0.123666 Eh
Thermal correction to Gibbs Free Energy 0.079100 Eh
Sum of electronic and zero-point Energies -1366.258527 Eh
Sum of electronic and thermal Energies -1366.249913 Eh
Sum of electronic and thermal Enthalpies -1366.248969 Eh
Sum of electronic and thermal Free Energies -1366.293535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3253 -0.0003 0.0000 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3211 -69.1351 -61.4963 -0.0001 0.0000 0.3906

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