GENERAL INFO

Title: 000144854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 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: -1003.21398210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 1.0548 1.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8602 -94.4340 -86.6954 -0.0380 -0.0002 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1003.21398185 Eh
Zero-point correction 0.240265 Eh
Thermal correction to Energy 0.256929 Eh
Thermal correction to Enthalpy 0.257873 Eh
Thermal correction to Gibbs Free Energy 0.194575 Eh
Sum of electronic and zero-point Energies -1002.973716 Eh
Sum of electronic and thermal Energies -1002.957053 Eh
Sum of electronic and thermal Enthalpies -1002.956109 Eh
Sum of electronic and thermal Free Energies -1003.019407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0548 1.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8602 -94.4341 -86.6821 -0.0154 0.0000 0.0015

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