GENERAL INFO

Title: 000074813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41920
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: -1063.42725012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 0.0094 0.0104 0.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7624 -109.1584 -109.1746 0.0031 0.0121 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -1063.42734369 Eh
Zero-point correction 0.387632 Eh
Thermal correction to Energy 0.412534 Eh
Thermal correction to Enthalpy 0.413478 Eh
Thermal correction to Gibbs Free Energy 0.329558 Eh
Sum of electronic and zero-point Energies -1063.039712 Eh
Sum of electronic and thermal Energies -1063.014810 Eh
Sum of electronic and thermal Enthalpies -1063.013866 Eh
Sum of electronic and thermal Free Energies -1063.097785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -0.0123 0.0127 0.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1520 -109.1788 -109.7614 0.0081 0.0009 0.0129

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