GENERAL INFO

Title: 000262825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H14OSi
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: -563.115255002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3584 0.1058 -1.4872 1.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9117 -51.7058 -53.1768 2.4796 -3.6790 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -563.115221997 Eh
Zero-point correction 0.178786 Eh
Thermal correction to Energy 0.190772 Eh
Thermal correction to Enthalpy 0.191716 Eh
Thermal correction to Gibbs Free Energy 0.141112 Eh
Sum of electronic and zero-point Energies -562.936436 Eh
Sum of electronic and thermal Energies -562.924450 Eh
Sum of electronic and thermal Enthalpies -562.923506 Eh
Sum of electronic and thermal Free Energies -562.974110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2637 -0.1336 -1.5043 1.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2179 -50.8498 -52.7465 2.2135 3.1727 3.4823

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