GENERAL INFO

Title: 000087454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 4 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: -2435.44896864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5078 1.7376 -0.0071 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4073 -104.6592 -101.0634 -4.0552 0.0584 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -2435.44898140 Eh
Zero-point correction 0.102660 Eh
Thermal correction to Energy 0.117031 Eh
Thermal correction to Enthalpy 0.117975 Eh
Thermal correction to Gibbs Free Energy 0.056227 Eh
Sum of electronic and zero-point Energies -2435.346322 Eh
Sum of electronic and thermal Energies -2435.331950 Eh
Sum of electronic and thermal Enthalpies -2435.331006 Eh
Sum of electronic and thermal Free Energies -2435.392754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5882 1.7121 0.0032 1.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7135 -104.3500 -101.0635 -4.2884 0.0019 0.0035

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