GENERAL INFO

Title: 000084826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 6 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: -1290.74354849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3409 -2.3913 0.3061 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9063 -132.1887 -132.5597 0.6141 -0.8458 5.1736

JOB |

Energies

Energy Value Units
SCF Done: -1290.74336415 Eh
Zero-point correction 0.420791 Eh
Thermal correction to Energy 0.450593 Eh
Thermal correction to Enthalpy 0.451537 Eh
Thermal correction to Gibbs Free Energy 0.357995 Eh
Sum of electronic and zero-point Energies -1290.322573 Eh
Sum of electronic and thermal Energies -1290.292771 Eh
Sum of electronic and thermal Enthalpies -1290.291827 Eh
Sum of electronic and thermal Free Energies -1290.385369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5789 2.3032 0.5352 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1670 -130.8344 -133.4877 2.0131 1.5764 -4.7653

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