GENERAL INFO

Title: 000138313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 2 O 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: -1517.88422386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.4586 0.0002 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4786 -77.8489 -81.6852 0.0019 -4.4368 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1517.88425583 Eh
Zero-point correction 0.141999 Eh
Thermal correction to Energy 0.155493 Eh
Thermal correction to Enthalpy 0.156437 Eh
Thermal correction to Gibbs Free Energy 0.097769 Eh
Sum of electronic and zero-point Energies -1517.742257 Eh
Sum of electronic and thermal Energies -1517.728763 Eh
Sum of electronic and thermal Enthalpies -1517.727818 Eh
Sum of electronic and thermal Free Energies -1517.786486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.4578 -0.0003 3.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9939 -76.4332 -82.1697 0.0011 -3.3348 0.0005

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