GENERAL INFO

Title: 000076880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 5 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: -1426.73580710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1589 0.2704 -0.0098 0.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0838 -124.7295 -128.6504 -3.1277 2.8066 2.0150

JOB |

Energies

Energy Value Units
SCF Done: -1426.73579712 Eh
Zero-point correction 0.366086 Eh
Thermal correction to Energy 0.393669 Eh
Thermal correction to Enthalpy 0.394614 Eh
Thermal correction to Gibbs Free Energy 0.304026 Eh
Sum of electronic and zero-point Energies -1426.369711 Eh
Sum of electronic and thermal Energies -1426.342128 Eh
Sum of electronic and thermal Enthalpies -1426.341184 Eh
Sum of electronic and thermal Free Energies -1426.431771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3119 0.0168 -0.0180 0.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0242 -126.4697 -132.1499 -0.0653 0.0564 -2.0449

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