GENERAL INFO

Title: 000111942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 6 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: -1417.01180206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -6.6917 -2.2218 7.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2927 -149.1075 -138.0550 0.1651 -0.0873 -4.4663

JOB |

Energies

Energy Value Units
SCF Done: -1417.01175439 Eh
Zero-point correction 0.382361 Eh
Thermal correction to Energy 0.406652 Eh
Thermal correction to Enthalpy 0.407596 Eh
Thermal correction to Gibbs Free Energy 0.328878 Eh
Sum of electronic and zero-point Energies -1416.629394 Eh
Sum of electronic and thermal Energies -1416.605102 Eh
Sum of electronic and thermal Enthalpies -1416.604158 Eh
Sum of electronic and thermal Free Energies -1416.682876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2797 -6.6113 -2.4352 7.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2233 -152.4061 -138.5350 0.4916 -1.0807 -5.6017

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