GENERAL INFO

Title: 000088865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 1 O 1 Si 2
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: -947.044143741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1073 0.7313 -0.0045 3.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7561 -76.2624 -77.7866 -4.7866 0.0144 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -947.044159515 Eh
Zero-point correction 0.217246 Eh
Thermal correction to Energy 0.233630 Eh
Thermal correction to Enthalpy 0.234574 Eh
Thermal correction to Gibbs Free Energy 0.173472 Eh
Sum of electronic and zero-point Energies -946.826913 Eh
Sum of electronic and thermal Energies -946.810529 Eh
Sum of electronic and thermal Enthalpies -946.809585 Eh
Sum of electronic and thermal Free Energies -946.870688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9122 -1.3093 -0.0013 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3831 -78.6795 -77.7851 -6.0820 -0.0051 -0.0007

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