GENERAL INFO

Title: 000085196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 15 N 1 Si 2
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: -794.574257722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 0.7660 0.0512 0.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8444 -61.5915 -63.1933 -0.1616 -1.0775 2.1555

JOB |

Energies

Energy Value Units
SCF Done: -794.574245411 Eh
Zero-point correction 0.180135 Eh
Thermal correction to Energy 0.193206 Eh
Thermal correction to Enthalpy 0.194150 Eh
Thermal correction to Gibbs Free Energy 0.139083 Eh
Sum of electronic and zero-point Energies -794.394111 Eh
Sum of electronic and thermal Energies -794.381040 Eh
Sum of electronic and thermal Enthalpies -794.380095 Eh
Sum of electronic and thermal Free Energies -794.435163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2448 0.7761 -0.0518 0.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8255 -61.4383 -63.2040 0.2932 -0.9295 -2.1596

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