GENERAL INFO

Title: 000022053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 1 O 1 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: -618.431163800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2780 -2.4561 0.0498 2.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9282 -59.6071 -57.0513 6.0840 -0.0868 0.0447

JOB |

Energies

Energy Value Units
SCF Done: -618.431149452 Eh
Zero-point correction 0.195818 Eh
Thermal correction to Energy 0.209350 Eh
Thermal correction to Enthalpy 0.210294 Eh
Thermal correction to Gibbs Free Energy 0.155089 Eh
Sum of electronic and zero-point Energies -618.235331 Eh
Sum of electronic and thermal Energies -618.221799 Eh
Sum of electronic and thermal Enthalpies -618.220855 Eh
Sum of electronic and thermal Free Energies -618.276061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3173 -2.4358 0.0068 2.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6411 -59.6952 -57.0507 6.6156 0.0181 0.0023

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