GENERAL INFO

Title: 000172404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 Cl 2 O 1 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: -2047.33872461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.4759 -0.0103 3.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7431 -141.4180 -144.2344 -0.0337 6.9296 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -2047.33859241 Eh
Zero-point correction 0.379446 Eh
Thermal correction to Energy 0.406303 Eh
Thermal correction to Enthalpy 0.407247 Eh
Thermal correction to Gibbs Free Energy 0.320463 Eh
Sum of electronic and zero-point Energies -2046.959146 Eh
Sum of electronic and thermal Energies -2046.932290 Eh
Sum of electronic and thermal Enthalpies -2046.931346 Eh
Sum of electronic and thermal Free Energies -2047.018129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 0.0101 3.4777 3.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1049 -142.8724 -139.5036 8.4456 0.0318 -0.0019

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