GENERAL INFO

Title: 000143907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -1206.69145737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 0.3952 0.1686 0.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5855 -128.8531 -131.6945 -0.8084 0.5436 -0.8340

JOB |

Energies

Energy Value Units
SCF Done: -1206.69142687 Eh
Zero-point correction 0.430906 Eh
Thermal correction to Energy 0.457982 Eh
Thermal correction to Enthalpy 0.458927 Eh
Thermal correction to Gibbs Free Energy 0.373575 Eh
Sum of electronic and zero-point Energies -1206.260521 Eh
Sum of electronic and thermal Energies -1206.233444 Eh
Sum of electronic and thermal Enthalpies -1206.232500 Eh
Sum of electronic and thermal Free Energies -1206.317852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 -0.3994 0.1591 0.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6885 -129.0516 -131.5864 -0.7770 -0.7583 1.0059

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