GENERAL INFO

Title: 000143176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 O 2 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: -1242.87894425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -2.6491 0.0781 2.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6278 -126.5506 -123.5379 0.0091 0.1898 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -1242.87891559 Eh
Zero-point correction 0.423545 Eh
Thermal correction to Energy 0.450867 Eh
Thermal correction to Enthalpy 0.451811 Eh
Thermal correction to Gibbs Free Energy 0.361344 Eh
Sum of electronic and zero-point Energies -1242.455370 Eh
Sum of electronic and thermal Energies -1242.428048 Eh
Sum of electronic and thermal Enthalpies -1242.427104 Eh
Sum of electronic and thermal Free Energies -1242.517571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.6502 -0.0036 2.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6259 -126.7985 -123.5376 0.0023 0.1752 0.0347

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