GENERAL INFO

Title: 000086351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 O 3 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: -1027.50835585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9571 0.4097 1.1094 1.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0485 -114.2846 -110.3580 0.7101 0.8591 -2.1029

JOB |

Energies

Energy Value Units
SCF Done: -1027.50816212 Eh
Zero-point correction 0.410883 Eh
Thermal correction to Energy 0.436079 Eh
Thermal correction to Enthalpy 0.437023 Eh
Thermal correction to Gibbs Free Energy 0.352856 Eh
Sum of electronic and zero-point Energies -1027.097279 Eh
Sum of electronic and thermal Energies -1027.072083 Eh
Sum of electronic and thermal Enthalpies -1027.071139 Eh
Sum of electronic and thermal Free Energies -1027.155306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2145 -0.4162 -0.8177 1.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6217 -112.4787 -110.6705 -0.7364 1.3534 1.7853

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