GENERAL INFO

Title: 000144856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 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: -1235.20468152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6740 0.0035 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5217 -120.7060 -131.0161 0.0000 -0.0021 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1235.20468152 Eh
Zero-point correction 0.345079 Eh
Thermal correction to Energy 0.367672 Eh
Thermal correction to Enthalpy 0.368617 Eh
Thermal correction to Gibbs Free Energy 0.293773 Eh
Sum of electronic and zero-point Energies -1234.859603 Eh
Sum of electronic and thermal Energies -1234.837009 Eh
Sum of electronic and thermal Enthalpies -1234.836065 Eh
Sum of electronic and thermal Free Energies -1234.910908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6740 0.0035 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5218 -121.1828 -131.0161 -0.0001 0.0021 0.0127

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