GENERAL INFO

Title: 000028880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 34 O 2 Si 4
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: -1784.82590817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1455 -0.4123 -0.4356 0.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1030 -144.9324 -144.7423 -1.0200 0.7690 1.8897

JOB |

Energies

Energy Value Units
SCF Done: -1784.82590671 Eh
Zero-point correction 0.432585 Eh
Thermal correction to Energy 0.464396 Eh
Thermal correction to Enthalpy 0.465340 Eh
Thermal correction to Gibbs Free Energy 0.364848 Eh
Sum of electronic and zero-point Energies -1784.393322 Eh
Sum of electronic and thermal Energies -1784.361511 Eh
Sum of electronic and thermal Enthalpies -1784.360567 Eh
Sum of electronic and thermal Free Energies -1784.461059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4044 0.2282 -0.4048 0.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8299 -140.8544 -144.9193 0.1708 -2.0969 0.3668

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