GENERAL INFO

Title: 000027058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 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: -1138.03126460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4007 0.9004 -2.0446 2.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6432 -125.2514 -125.7519 -7.4131 2.5340 -0.1703

JOB |

Energies

Energy Value Units
SCF Done: -1138.03123569 Eh
Zero-point correction 0.446538 Eh
Thermal correction to Energy 0.473500 Eh
Thermal correction to Enthalpy 0.474444 Eh
Thermal correction to Gibbs Free Energy 0.383916 Eh
Sum of electronic and zero-point Energies -1137.584697 Eh
Sum of electronic and thermal Energies -1137.557736 Eh
Sum of electronic and thermal Enthalpies -1137.556792 Eh
Sum of electronic and thermal Free Energies -1137.647320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4291 2.1934 -0.3953 2.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8848 -125.2997 -124.8692 4.3902 -7.0236 -0.2241

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