GENERAL INFO

Title: 000145503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 2 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: -1933.26019291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2493 -161.3729 -163.1208 -0.0004 -0.0003 5.5590

JOB |

Energies

Energy Value Units
SCF Done: -1933.26001190 Eh
Zero-point correction 0.394453 Eh
Thermal correction to Energy 0.425142 Eh
Thermal correction to Enthalpy 0.426086 Eh
Thermal correction to Gibbs Free Energy 0.333864 Eh
Sum of electronic and zero-point Energies -1932.865559 Eh
Sum of electronic and thermal Energies -1932.834870 Eh
Sum of electronic and thermal Enthalpies -1932.833925 Eh
Sum of electronic and thermal Free Energies -1932.926148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2401 -161.9930 -162.5072 0.0003 0.0003 5.6204

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