GENERAL INFO

Title: 000141164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 28 N 2 Si 4
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: -1664.08962092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 0.0008 -0.0012 0.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7240 -126.6946 -134.1725 -0.0544 -0.3865 1.5054

JOB |

Energies

Energy Value Units
SCF Done: -1664.08961486 Eh
Zero-point correction 0.360764 Eh
Thermal correction to Energy 0.387513 Eh
Thermal correction to Enthalpy 0.388457 Eh
Thermal correction to Gibbs Free Energy 0.305003 Eh
Sum of electronic and zero-point Energies -1663.728851 Eh
Sum of electronic and thermal Energies -1663.702102 Eh
Sum of electronic and thermal Enthalpies -1663.701158 Eh
Sum of electronic and thermal Free Energies -1663.784612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 -0.0005 0.0008 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7110 -127.0796 -133.8075 0.0194 0.0026 2.2470

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