GENERAL INFO

Title: 000030173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 39 N 1 O 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: -1415.87418481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 0.4730 2.0373 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3442 -147.5966 -151.6839 -0.3023 -0.0656 1.7609

JOB |

Energies

Energy Value Units
SCF Done: -1415.87417129 Eh
Zero-point correction 0.526513 Eh
Thermal correction to Energy 0.559666 Eh
Thermal correction to Enthalpy 0.560611 Eh
Thermal correction to Gibbs Free Energy 0.455102 Eh
Sum of electronic and zero-point Energies -1415.347658 Eh
Sum of electronic and thermal Energies -1415.314505 Eh
Sum of electronic and thermal Enthalpies -1415.313561 Eh
Sum of electronic and thermal Free Energies -1415.419070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 -0.5609 -2.0150 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3432 -147.4929 -151.9581 0.2609 0.0380 1.4887

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