GENERAL INFO

Title: 000025989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -617.271608396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2438 3.3869 0.0661 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7751 -58.1690 -57.9923 -6.2888 -0.0330 -0.1216

JOB |

Energies

Energy Value Units
SCF Done: -617.271579023 Eh
Zero-point correction 0.173496 Eh
Thermal correction to Energy 0.186069 Eh
Thermal correction to Enthalpy 0.187013 Eh
Thermal correction to Gibbs Free Energy 0.134745 Eh
Sum of electronic and zero-point Energies -617.098083 Eh
Sum of electronic and thermal Energies -617.085510 Eh
Sum of electronic and thermal Enthalpies -617.084566 Eh
Sum of electronic and thermal Free Energies -617.136834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0663 3.4474 0.0056 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5650 -59.0709 -57.9899 -6.8199 -0.0026 0.0053

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