GENERAL INFO

Title: 000209804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 N 2 O 2 Si 1
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: -1180.59360284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.9192 -0.0016 0.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7370 -141.0076 -140.8565 -0.0083 -1.8079 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1180.59358980 Eh
Zero-point correction 0.524382 Eh
Thermal correction to Energy 0.554896 Eh
Thermal correction to Enthalpy 0.555840 Eh
Thermal correction to Gibbs Free Energy 0.456880 Eh
Sum of electronic and zero-point Energies -1180.069207 Eh
Sum of electronic and thermal Energies -1180.038694 Eh
Sum of electronic and thermal Enthalpies -1180.037749 Eh
Sum of electronic and thermal Free Energies -1180.136710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.9191 0.0165 0.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8157 -141.0699 -140.7771 -0.0393 2.0925 -0.0078

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