GENERAL INFO

Title: 000138151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 1 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: -1123.63564942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3791 -0.9362 1.2436 1.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8904 -107.8559 -106.5500 -6.2584 6.2166 -3.8412

JOB |

Energies

Energy Value Units
SCF Done: -1123.63562481 Eh
Zero-point correction 0.305076 Eh
Thermal correction to Energy 0.326707 Eh
Thermal correction to Enthalpy 0.327651 Eh
Thermal correction to Gibbs Free Energy 0.253511 Eh
Sum of electronic and zero-point Energies -1123.330549 Eh
Sum of electronic and thermal Energies -1123.308918 Eh
Sum of electronic and thermal Enthalpies -1123.307973 Eh
Sum of electronic and thermal Free Energies -1123.382114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3814 -0.9721 1.2150 1.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6470 -107.4682 -107.0203 -6.9547 6.3197 -3.8161

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