GENERAL INFO

Title: 000089796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 N 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: -504.000251982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0769 0.0673 -0.6111 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0749 -48.3788 -48.2359 0.4360 -0.0056 -1.1030

JOB |

Energies

Energy Value Units
SCF Done: -504.000239291 Eh
Zero-point correction 0.162026 Eh
Thermal correction to Energy 0.172449 Eh
Thermal correction to Enthalpy 0.173393 Eh
Thermal correction to Gibbs Free Energy 0.126213 Eh
Sum of electronic and zero-point Energies -503.838213 Eh
Sum of electronic and thermal Energies -503.827790 Eh
Sum of electronic and thermal Enthalpies -503.826846 Eh
Sum of electronic and thermal Free Energies -503.874027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0889 0.1691 0.5893 0.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1463 -47.8722 -48.6165 -0.5686 0.2389 1.0854

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