GENERAL INFO

Title: 000143130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 40 Si 4
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: -1790.06994165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.6374 -0.0026 0.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8987 -160.1940 -165.9465 0.0132 -0.7326 -0.0351

JOB |

Energies

Energy Value Units
SCF Done: -1790.06992654 Eh
Zero-point correction 0.514106 Eh
Thermal correction to Energy 0.546202 Eh
Thermal correction to Enthalpy 0.547146 Eh
Thermal correction to Gibbs Free Energy 0.453979 Eh
Sum of electronic and zero-point Energies -1789.555820 Eh
Sum of electronic and thermal Energies -1789.523724 Eh
Sum of electronic and thermal Enthalpies -1789.522780 Eh
Sum of electronic and thermal Free Energies -1789.615947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.6369 -0.0010 0.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9699 -160.1564 -165.8759 -0.0047 -1.0463 -0.0003

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