GENERAL INFO

Title: 000084824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 O 5 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: -1177.75790106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4941 -0.1804 -1.2630 1.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2434 -112.7640 -134.4209 -1.0895 -3.1820 -7.1745

JOB |

Energies

Energy Value Units
SCF Done: -1177.75789715 Eh
Zero-point correction 0.420836 Eh
Thermal correction to Energy 0.448386 Eh
Thermal correction to Enthalpy 0.449330 Eh
Thermal correction to Gibbs Free Energy 0.356892 Eh
Sum of electronic and zero-point Energies -1177.337061 Eh
Sum of electronic and thermal Energies -1177.309511 Eh
Sum of electronic and thermal Enthalpies -1177.308567 Eh
Sum of electronic and thermal Free Energies -1177.401005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5044 -0.1953 -1.2567 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1942 -112.9202 -134.2848 -1.1681 -3.2222 -7.4034

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