GENERAL INFO

Title: 000087699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 3 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: -1065.51502683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 -0.3693 -1.2359 1.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9824 -116.1706 -119.8034 -0.0205 1.4697 -4.7157

JOB |

Energies

Energy Value Units
SCF Done: -1065.51503542 Eh
Zero-point correction 0.416711 Eh
Thermal correction to Energy 0.441800 Eh
Thermal correction to Enthalpy 0.442744 Eh
Thermal correction to Gibbs Free Energy 0.358686 Eh
Sum of electronic and zero-point Energies -1065.098325 Eh
Sum of electronic and thermal Energies -1065.073235 Eh
Sum of electronic and thermal Enthalpies -1065.072291 Eh
Sum of electronic and thermal Free Energies -1065.156350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 0.4854 1.1937 1.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2747 -116.8686 -118.9269 -0.9755 -2.8467 -4.4179

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