GENERAL INFO

Title: 000169649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 2 O 3 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: -1289.00829731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 -1.4241 -1.4501 2.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9203 -132.5280 -155.5297 -6.0018 11.0897 -0.9030

JOB |

Energies

Energy Value Units
SCF Done: -1289.00829102 Eh
Zero-point correction 0.445990 Eh
Thermal correction to Energy 0.474019 Eh
Thermal correction to Enthalpy 0.474963 Eh
Thermal correction to Gibbs Free Energy 0.382009 Eh
Sum of electronic and zero-point Energies -1288.562301 Eh
Sum of electronic and thermal Energies -1288.534272 Eh
Sum of electronic and thermal Enthalpies -1288.533328 Eh
Sum of electronic and thermal Free Energies -1288.626282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3438 -1.0942 -1.7114 2.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1434 -133.2409 -155.0012 -8.8265 8.4481 3.9007

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