GENERAL INFO

Title: 000087553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 4 O 4 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: -2743.91678155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0006 -0.0049 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5733 -107.7566 -147.1878 -0.0015 0.0074 -0.0284

JOB |

Energies

Energy Value Units
SCF Done: -2743.91678155 Eh
Zero-point correction 0.244055 Eh
Thermal correction to Energy 0.265914 Eh
Thermal correction to Enthalpy 0.266858 Eh
Thermal correction to Gibbs Free Energy 0.187488 Eh
Sum of electronic and zero-point Energies -2743.672726 Eh
Sum of electronic and thermal Energies -2743.650867 Eh
Sum of electronic and thermal Enthalpies -2743.649923 Eh
Sum of electronic and thermal Free Energies -2743.729293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0049 0.0006 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5734 -147.1878 -107.7566 -0.0072 0.0030 0.0039

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