GENERAL INFO

Title: 000137123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -816.579222023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0359 0.0004 0.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3053 -67.1363 -67.9901 0.0021 0.0355 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -816.579227510 Eh
Zero-point correction 0.200578 Eh
Thermal correction to Energy 0.214100 Eh
Thermal correction to Enthalpy 0.215044 Eh
Thermal correction to Gibbs Free Energy 0.161487 Eh
Sum of electronic and zero-point Energies -816.378649 Eh
Sum of electronic and thermal Energies -816.365127 Eh
Sum of electronic and thermal Enthalpies -816.364183 Eh
Sum of electronic and thermal Free Energies -816.417740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0360 0.0009 0.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3043 -67.1345 -67.9908 -0.0062 0.0003 -0.0023

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