GENERAL INFO

Title: 000209685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -1316.05984207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.3052 -0.0010 0.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2336 -140.7324 -137.4402 0.0548 -8.6748 -0.0350

JOB |

Energies

Energy Value Units
SCF Done: -1316.05970813 Eh
Zero-point correction 0.445442 Eh
Thermal correction to Energy 0.473524 Eh
Thermal correction to Enthalpy 0.474468 Eh
Thermal correction to Gibbs Free Energy 0.384236 Eh
Sum of electronic and zero-point Energies -1315.614266 Eh
Sum of electronic and thermal Energies -1315.586184 Eh
Sum of electronic and thermal Enthalpies -1315.585240 Eh
Sum of electronic and thermal Free Energies -1315.675473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.3061 0.0000 0.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2667 -140.6985 -135.4115 -0.0049 8.9243 -0.0135

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