GENERAL INFO

Title: 000093928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 2 O 1 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: -1442.70123258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5038 -0.1897 -1.6037 4.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5419 -66.1579 -75.2121 -3.1967 3.2133 -0.1212

JOB |

Energies

Energy Value Units
SCF Done: -1442.70117943 Eh
Zero-point correction 0.137249 Eh
Thermal correction to Energy 0.149244 Eh
Thermal correction to Enthalpy 0.150188 Eh
Thermal correction to Gibbs Free Energy 0.097725 Eh
Sum of electronic and zero-point Energies -1442.563931 Eh
Sum of electronic and thermal Energies -1442.551936 Eh
Sum of electronic and thermal Enthalpies -1442.550992 Eh
Sum of electronic and thermal Free Energies -1442.603454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3770 -1.9119 0.2839 4.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9360 -74.1368 -66.7721 -0.5439 3.5893 2.3144

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