GENERAL INFO

Title: 000070442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 O 1 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: -1128.49003542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0039 0.1903 0.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2058 -113.3703 -112.4959 -0.4688 -0.0060 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -1128.49003316 Eh
Zero-point correction 0.394889 Eh
Thermal correction to Energy 0.419735 Eh
Thermal correction to Enthalpy 0.420679 Eh
Thermal correction to Gibbs Free Energy 0.338221 Eh
Sum of electronic and zero-point Energies -1128.095144 Eh
Sum of electronic and thermal Energies -1128.070298 Eh
Sum of electronic and thermal Enthalpies -1128.069354 Eh
Sum of electronic and thermal Free Energies -1128.151813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0023 -0.1903 0.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2019 -113.3743 -112.5251 0.4516 -0.0045 -0.0061

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