GENERAL INFO

Title: 000140345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -895.073257148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0010 0.0002 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0634 -82.7021 -79.5111 -0.0075 0.3958 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -895.073246298 Eh
Zero-point correction 0.252828 Eh
Thermal correction to Energy 0.270934 Eh
Thermal correction to Enthalpy 0.271878 Eh
Thermal correction to Gibbs Free Energy 0.206693 Eh
Sum of electronic and zero-point Energies -894.820418 Eh
Sum of electronic and thermal Energies -894.802313 Eh
Sum of electronic and thermal Enthalpies -894.801368 Eh
Sum of electronic and thermal Free Energies -894.866553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0010 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0574 -79.5175 -82.7021 -0.3843 0.0014 -0.0016

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