GENERAL INFO

Title: 000140321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 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: -1125.12644311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0002 -0.1704 0.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0984 -106.4799 -104.3424 -7.9155 0.0496 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -1125.12643814 Eh
Zero-point correction 0.340040 Eh
Thermal correction to Energy 0.364035 Eh
Thermal correction to Enthalpy 0.364979 Eh
Thermal correction to Gibbs Free Energy 0.282800 Eh
Sum of electronic and zero-point Energies -1124.786398 Eh
Sum of electronic and thermal Energies -1124.762403 Eh
Sum of electronic and thermal Enthalpies -1124.761459 Eh
Sum of electronic and thermal Free Energies -1124.843638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0009 0.1704 0.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7936 -106.7845 -104.3408 7.5890 0.0224 -0.0090

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