GENERAL INFO

Title: 000130361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1177.52663202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1000 -0.9030 3.2897 4.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2069 -119.1362 -146.2583 4.6098 -9.1550 -7.2948

JOB |

Energies

Energy Value Units
SCF Done: -1177.52639468 Eh
Zero-point correction 0.402249 Eh
Thermal correction to Energy 0.427687 Eh
Thermal correction to Enthalpy 0.428631 Eh
Thermal correction to Gibbs Free Energy 0.346546 Eh
Sum of electronic and zero-point Energies -1177.124146 Eh
Sum of electronic and thermal Energies -1177.098708 Eh
Sum of electronic and thermal Enthalpies -1177.097764 Eh
Sum of electronic and thermal Free Energies -1177.179849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1251 -0.4324 -3.3600 4.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6136 -122.4722 -143.4601 -3.4183 -11.2071 10.8309

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