GENERAL INFO

Title: 000261112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N2O2Si2
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: -1464.03175388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7628 1.3093 1.6737 6.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2300 -139.0412 -148.5218 -5.9568 11.2937 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -1464.03168458 Eh
Zero-point correction 0.408199 Eh
Thermal correction to Energy 0.437454 Eh
Thermal correction to Enthalpy 0.438399 Eh
Thermal correction to Gibbs Free Energy 0.344563 Eh
Sum of electronic and zero-point Energies -1463.623486 Eh
Sum of electronic and thermal Energies -1463.594230 Eh
Sum of electronic and thermal Enthalpies -1463.593286 Eh
Sum of electronic and thermal Free Energies -1463.687121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9791 -1.1430 0.8159 6.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7110 -140.4506 -152.4581 -9.7148 -7.8099 -2.2740

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