GENERAL INFO

Title: 000069627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 O 4 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: -1063.39624442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0047 -0.0004 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4183 -101.4157 -122.1037 0.0000 0.0050 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1063.39617182 Eh
Zero-point correction 0.389580 Eh
Thermal correction to Energy 0.413971 Eh
Thermal correction to Enthalpy 0.414915 Eh
Thermal correction to Gibbs Free Energy 0.330207 Eh
Sum of electronic and zero-point Energies -1063.006592 Eh
Sum of electronic and thermal Energies -1062.982201 Eh
Sum of electronic and thermal Enthalpies -1062.981256 Eh
Sum of electronic and thermal Free Energies -1063.065965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0047 0.0004 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4192 -101.4165 -122.1041 0.0001 -0.0051 -0.0022

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