GENERAL INFO

Title: 000118638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2 O 4 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: -1171.45636041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0609 2.0417 1.0003 2.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4283 -110.9970 -119.3246 -0.5500 -0.6391 -1.5108

JOB |

Energies

Energy Value Units
SCF Done: -1171.45630481 Eh
Zero-point correction 0.372247 Eh
Thermal correction to Energy 0.399280 Eh
Thermal correction to Enthalpy 0.400224 Eh
Thermal correction to Gibbs Free Energy 0.309795 Eh
Sum of electronic and zero-point Energies -1171.084058 Eh
Sum of electronic and thermal Energies -1171.057025 Eh
Sum of electronic and thermal Enthalpies -1171.056081 Eh
Sum of electronic and thermal Free Energies -1171.146510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9710 1.3866 -1.5207 2.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0098 -109.0959 -119.2452 -3.0893 -0.2583 -1.1125

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