GENERAL INFO

Title: 000084897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 5 Si 2
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: -2997.10585863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0134 -0.5881 3.1537 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8214 -117.6874 -111.3436 -2.7133 8.0412 -0.4731

JOB |

Energies

Energy Value Units
SCF Done: -2997.10573623 Eh
Zero-point correction 0.101405 Eh
Thermal correction to Energy 0.116881 Eh
Thermal correction to Enthalpy 0.117826 Eh
Thermal correction to Gibbs Free Energy 0.054199 Eh
Sum of electronic and zero-point Energies -2997.004331 Eh
Sum of electronic and thermal Energies -2996.988855 Eh
Sum of electronic and thermal Enthalpies -2996.987911 Eh
Sum of electronic and thermal Free Energies -2997.051537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 -0.1479 -3.2337 3.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9506 -117.7023 -110.0008 1.6832 8.4892 -0.3097

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