GENERAL INFO

Title: 000025287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 4 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: -1968.53633153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0742 0.0516 -0.3926 0.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4441 -146.1938 -155.0067 -1.9687 2.3231 2.5298

JOB |

Energies

Energy Value Units
SCF Done: -1968.53624543 Eh
Zero-point correction 0.367889 Eh
Thermal correction to Energy 0.397325 Eh
Thermal correction to Enthalpy 0.398269 Eh
Thermal correction to Gibbs Free Energy 0.304288 Eh
Sum of electronic and zero-point Energies -1968.168357 Eh
Sum of electronic and thermal Energies -1968.138920 Eh
Sum of electronic and thermal Enthalpies -1968.137976 Eh
Sum of electronic and thermal Free Energies -1968.231957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0914 0.0002 -0.3947 0.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1789 -145.3206 -155.1683 -1.6021 3.1532 1.1250

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